Potential Energy Calculations

Jaan Laane Research Texas A&M University, Department of Chemistry
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Potential Energy Calculations *Calculation of Potential Energy Surfaces* (11) "Eigenvalues of the Potential Function V = Z⁴ ± BZ2 and the Effect of Sixth Power Terms." J. Laane, Appl. Spectrosc., 24, 73-80 (1970). (15) "One-Dimensional Potential Energy Functions in Vibrational Spectroscopy." J. Laane, Quart. Rev., 25, 533-552 (1971). (20) "Periodic Potential functions for Pseudorotation and Internal Rotation." J. D. Lewis, T. B. Malloy, Jr., T. H. Chao, and J. Laane, J. Mol. Struct., 12, 427-449 (1972). (25) "Pseudorotation of Five-Membered Rings." J. Laane, in Vibrational Spectra and Structure, Vol. 1, Marcell Deckker, Inc., J. R. Durig, (Ed.), 1972, p. 25-50, 179. (45) "Periodic Potential Energy Functions with Sine and Cosine Terms." J. D. Lewis and J. Laane, J. Mol. Spectrosc., 65, 147-154 (1977). (51) "Vibrational Studies of Cyclopentane. Effect of Ten-Fold Barrier to Pseudorotation." T. H. Chao and J. Laane, J. Mol. Spectrosc., 70, 357-360 (1978). (82) "The Three-Dimensional Potential Energy Surface for the Ring- Puckering, Ring-Deformation, and SiH₂ Rocking Vibrations of 1,3- Disilacyclobutane." P. M. Killough, R. M. Irwin, and J. Laane, J. Chem. Phys., 76, 3890-3898 (1982). (84) "Evaluation of Pseudopotential Terms for the Vibrational Hamiltonian of Small Ring Molecules." M. A. Harthcock and J. Laane, J. Mol. Spectrosc., 94, 461-2 (1982). (100) "Two- and Three-Dimensional Potential Energy Surfaces for Small Ring Molecules." J. Laane, J. Mol. Struct., 126, 99-110 (1985). (101) "Calculation of Two-Dimensional Vibrational Potential Energy Surfaces Utilizing Prediagonalized Basis Sets and Van Vleck Perturbation Methods." M. A. Harthcock and J. Laane, J. Phys. Chem., 89, 4231-4240 (1985). (113) "Determination of Vibrational Potential Energy Surfaces from Raman and Infrared Spectra." J. Laane, J. Pure and Appl. Chem., 59, 1307-1326 (1987). (116) "Pseudorotation of Cyclopentane and Its Deuteriated Derivatives." L. E. Bauman and J. Laane, J. Phys. Chem., 92, 1040-1051 (1988). (125) "Evaluation of Molecular Mechanics Methods for the Calculation of the Barriers to Planarity and Pseudorotation of Small Ring Molecules." R. L. Rosas, C. Cooper, and J. Laane, J. Phys. Chem., 94, 1830-1836 (1990). (132) "The Origin of the Ring-Puckering Potential Energy Function for Four-Membered Rings and Spiro Compounds. A Possibility for Pseudorotation." J. Laane, J. Phys. Chem., 95, 9246-9249 (1991). (133) "Ring-Puckering Energy Levels for Spiro Compounds." M. B. Kelly, J. M. Cooke, and J. Laane, J. Phys. Chem., 95, 9250-9256 (1991). (142) "Far-infrared Spectra and Hindered Pseudorotation of 1,3-Oxathiolane." S. J. Leibowitz, J. R. Villarreal, and J. Laane, J. Chem. Phys., 96, 7298-7305 (1992). (151) "Vibrational Potential Energy Surfaces of Non-Rigid Molecules in Ground and Excited Electronic States." J. Laane, in Structures and Conformations of Non-Rigid Molecules. J. Laane and M. Dakkouri (eds.), Kluwer Publishing, Amsterdam, pp. 65-98, 1993. (163) "Fluorescence Spectra and Torsional Potential Functions for trans-Stilbene in Its S₀ and S₁(π,π) Electronic States." W.-Y Chiang and J. Laane, J. Chem. Phys., 100, 8755-67 (1994). (166) "Two-Dimensional Potential Energy Surface for the Ring-Bending and Ring-Twisting Vibrations of 1,3-Oxathiolane. Evidence for the anomeric effect resulting from -O-CH₂-S- linkages." S. J. Leibowitz and J. Laane, J. Chem. Phys., 101, 2740-2745 (1994). (168) "Vibrational Potential Energy Surfaces and Conformations of Molecules in Ground and Excited Electronic States." J. Laane, Annu. Rev. Phys. Chem., 45, 179-211 (1994). (170) "Jet-Cooled Fluorescence Excitation Spectra and Carbonyl Wagging Potential Energy Functions of Cyclic Ketones in Their Electronic Excited States." J. Laane, J. Zhang, W.-Y. Chiang, P. Sagear, and C. M. Cheatham, in Structure and Dynamics of Non-Rigid Molecular Systems. Y. G. Smeyers (editor), Kluwer Publishing, Amsterdam, p. 181-201 (1994). (217) “Spectroscopic Determination of Ground and Excited State Vibrational Potential Energy Surfaces.” J. Laane, Intl. Rev. in Phys. Chem., 18, 301-341 (1999). (228) Feature Article: “Experimental Determination of Vibrational Potential Energy Surfaces and Molecular Structures in Electronic Excited States.” J. Laane, J. Phys. Chem., 104A, 7715-7733 (2000). (232) Feature Article: “Computation of the Energy Levels of Large Amplitude Low Frequency Vibrations-Comparison of the Prediagonalized Harmonic Basis and the Distributed Guassian Basis.” N. Meinander and J. Laane, J. Mol. Struct., 569, 1-24 (2001). (238) “Laser Induced Fluorescence Spectra and Torsional Potential Energy Functions of Jet-Cooled 4,4'-Dimethyl-trans-Stilbene.” Z. Arp, J. Laane, A. Sakamoto, and M. Tasumi, J. Phys. Chem., 106, 3479-3484 (2002). (250) “A Two-Dimensional Potential Energy Surface and Associated Quantum States for the Ring-Puckering Vibrations of Two Equivalent Rings. A Study of Bicyclo[3.3.0]oct-1,5-ene.” D. Autrey, N. Meinander, and J. Laane, J. Phys. Chem., 108, 409-416 (2004). (271) “Spectroscopic Determination of Vibrational Potential Energy Surfaces in Ground and Excited Electronic States.” J. Yang and J. Laane, J. Elec. Spectrosc. and Related Phenomena, 156-158, 45-50 (2007). (280) “Vibrational Potential Energy Surfaces in Electronic Excited States.” J. Laane in Frontiers of Molecular Spectroscopy, pp. 63-132, J. Laane (ed.), Elsevier Publishing, Amsterdam, The Netherlands, 706 pp. (2009). (313) “Vapor-phase Raman spectra, theoretical calculations and the vibrational and structural properties of cis- and trans-stilbene.” T. Egawa, K. Shinashi, T. Ueda, E. J. Ocola, W.-Y. Chiang, and J. Laane, J. Phys. Chem. A, 118, 1103-1112 (2014). (318) “Theoretical Calculations and Vibrational Potential Energy Surfaces of 4-Silaspiro(3,3)heptane.” E. J. Ocola, C. Medders, N. Meinander, and J. Laane, J. Chem. Phys., 140, 164315-(1-5) (2014). Reduced Mass Calculations* (79) "Vector Representation of Large Amplitude Vibrations for the Determination of Kinetic Energy Functions." J. Laane, M. A. Harthcock, P. M. Killough, L. E. Bauman, and J. M. Cooke, J. Mol. Spectrosc., 91, 286-299 (1982). (80) "Calculation of Kinetic Energy Terms for the Vibrational Hamiltonian: Application to Large Amplitude Vibrations Using One-, Two-, and Three-Dimensional Models." M. A. Harthcock and J. Laane, J. Mol. Spectrosc., 91, 300-324 (1982). (114) "Calculation of Kinetic Energy Functions for the Ring-Puckering of Asymmetric Five-Membered Rings." R. W. Schmude, M. A. Harthcock, M. B. Kelly, and J. Laane, J. Mol. Spectrosc., 124, 369-378 (1987). (117) "Reduced Mass Calculation, Low-Frequency Vibrations, and Conformations of 1,4-Cyclohexadiene and 9,10-Dihydroanthracene." M. M. Strube and J. Laane, J. Mol. Spectrosc., 129, 126-139 (1988). (121) "Kinetic Energy Functions for the Ring-Bending and Ring-Twisting Vibrations of Asymmetrically Substituted Six-Membered Rings." M. M. Tecklenburg and J. Laane, J. Mol. Spectrosc., 137, 65-81 (1989). (263) “Calculation of Kinetic Energy Functions for the Ring-Twisting and Ring-Bending Vibrations of Tetralin and Related Molecules.” J. Yang and J. Laane, J. Mol. Struct., 798, 27-33 (2006). (280) “Vibrational Potential Energy Surfaces in Electronic Excited States.” J. Laane in Frontiers of Molecular Spectroscopy, pp. 63-132, J. Laane (ed.), Elsevier Publishing, Amsterdam, The Netherlands, 706 pp. (2009). *Applications* (5) "Far-Infrared Spectra of Ring Compounds. II. The Spectrum and Ring-Puckering Potential Function of Cyclopentene." J. Laane and R. C. Lord, J. Chem. Phys., 48, 1508-1513 (1968). (6) "Far-Infrared Spectra of Ring Compounds. III. Spectrum, Structure, and Ring-Puckering Potential of Silacyclobutane." J. Laane and R. C. Lord, J. Chem. Phys., 48, 1508-1513 (1968). (7) "Far-Infrared Spectra and the Ring-Puckering Potential Functions of Silacyclopent-3-ene and Silacyclopent-3-ene-1,1-d2." J. Laane, J. Chem. Phys., 50, 776-782 (1969). (8) "Far-Infrared Spectrum and the Barrier to Pseudorotation of Silacyclopentane." J. Laane, J. Chem. Phys., 50, 1946-1951 (1969). (12) "Far-Infrared Spectrum and Ring-Puckering Potential of Silacyclopent-2-ene." J. Laane, J. Chem. Phys., 52, 358-360 (1970). (13) "Combination Band Studies of Some Cyclic Silanes." J. F. Blanke, T. H. Chao, and J. Laane, J. Mol. Spectrosc., 38, 483-494 (1971). (14) "Far-Infrared Spectra of Ring Compounds. VI. Spectrum and Conformation of 1,4-Cyclohexadiene." J. Laane and R. C. Lord, J. Mol. Spectrosc., 39, 340-344 (1971). (17) "The Rotational Barrier in Metal Sandwich Compounds." J. Laane, J. Coord. Chem., 1, 75-76 (1971). (23) "Vapor-Phase Raman Spectrum and Ring-Puckering Vibration of Cylopentene." T. H. Chao and J. Laane, Chem. Phys. Lett., 14, 595-599 (1972). (31) "Vibrational Spectra and Ring-Puckering of 2-Cyclopenten-1-ones." T. H. Chao and J. Laane, J. Mol. Spectrosc., 48, 266-276 (1973). (33) "Raman Spectra and Out-of-Plane Ring Vibrations of Bicyclo[3.1.0]hexane and its Analogs." J. D. Lewis, J. Laane, and T. B. Malloy, Jr., J. Chem. Phys., 61, 2342-2345 (1974). (34) "Far-Infrared Spectrum and Ring-Puckering of 3-Cyclopenten-1-one." J. D. Lewis and J. Laane, J. Mol. Spectrosc., 53, 417-427 (1974). (37) "Raman Spectra and ring-Puckering of Silacyclobutane-d₀ and -1,1-d₂ and Silacyclopent-3-ene." J. D. Lewis, T. H. Chao, and J. Laane, J. Chem. Phys., 62, 1932-1935 (1975). (38) "Raman Spectra and Internal Rotation of Methylcyclopropane and Its Analogs." J. R. Villarreal and J. Laane, J. Chem. Phys., 62, 303-304 (1975). (41) "Low-Frequency Vibrational Spectra and Ring Puckering of Cyclopentene-d₈." J. R. Villarreal, L. E. Bauman, J. Laane, W. C. Harris, and S. F. Bush, J. Chem. Phys., 63, 3727-30 (1975). (43) "Ring-Puckering Vibrational Spectra of Cyclopentene-1-d₁ and Cyclopent-ene-1,2,3,3-d₄." J. R. Villarreal. L. E. Bauman, and J. Laane, J. Phys. Chem., 80, 1172-1177 (1976). (46) "Ring Conformation and Barrier to Inversion of 1,3-Disilacyclobutane from Low-Frequency Vibrational Spectra." R. M. Irwin, J. M. Cooke, and J. Laane, J. Amer. Chem. Soc., 99, 3273-3278 (1977). (48) "Low-Frequency Vibrational Spectra and Conformations of Bicyclo[3.2.0]hept-6-ene and 2-Oxabicyclo[3.2.0]hept-6-ene." J. R. Villarreal and J. Laane, J. Chem. Phys., 68, 3298-3307 (1978). (49) "Ring-Puckering Combination Band Spectra of 1,3-Disilacyclobutane in the SiH₂ Stretching Region." R. M. Irwin and J. Laane, J. Mol. Spectrosc., 70, 307-313 (1978). (60) "Ring-Puckering Combination Band Spectra of an Isotopic Impurity, 1,3-Disilacyclobutane-1,1,3-d₃." P. W. Jagodzinski, R. M. Irwin, J. M. Cooke, and J. Laane, J. Mol. Spectrosc.,84, 139-145 (1980). (64) "Low-Frequency Vibrational Spectra and Ring-Puckering Potential Energy Function of 3-Phospholene and 3-Phospholene-1-d₁." L. W. Richardson, P. W. Jagodzinski, M. A. Harthcock, and J. Laane, J. Chem. Phys., 73, 5556- 5563 (1980). (81) "Two-Dimensional Potential Energy Surface for the Ring-Puckering and Ring-Twisting of Cyclopentene-d₀, -1-d₁, -1,2,3,3-d₄, and d₈." L. E. Bauman, P. M. Killough, J. M. Cooke, J. R. Villarreal, and J. Laane, J. Phys. Chem., 86, 2000-2006 (1982). (82) "The Three-Dimensional Potential Energy Surface for the Ring- Puckering, Ring-Deformation, and SiH₂ Rocking Vibrations of 1,3- Disilacyclobutane." P. M. Killough, R. M. Irwin, and J. Laane, J. Chem. Phys., 76, 3890-3898 (1982). (83) "Conformational Study of Molecules with Asymmetric Isotopic Substitution: Ring-Puckering of 1-Silacylcobutane-1-d₁." M. A. Harthcock, J. M. Cooke, and J. Laane, J. Phys. Chem., 86, 4335-4342 (1982). (92) "Two-Dimensional Analysis of the PH Inversion and Ring-Puckering Vibrations of 3-Phospholene." M. A. Harthcock and J. Laane, J. Chem. Phys., 79, 2103-2113 (1983). (93) "Barrier to Internal Rotation of the Silyl Group in Cyclopropylsilane From Combination Band Spectra." J. Laane, E. M. Nour, and M. Dakkouri, J. Mol. Spectrosc., 102, 368-371 (1983). (95) "Low-Frequency Vibrational Spectra and Ring-Puckering Potential Energy Function of 2-Phospholene and 2-Phospholene-1-d₁." M. A. Harthcock, J. R. Villarreal, L. W. Richardson, and J. Laane, J. Phys. Chem., 88, 1365-1368 (1984). (97) "The Two-Dimensional Potential Energy Surface for the Ring-Puckering and Ring-Twisting of 1-Silacyclopent-3-ene-d₀, 1-d₁, and 1,1-d₂." P. M. Killough and J. Laane, J. Chem. Phys., 80, 5475-5548 (1984). (102) "Microwave Inversion - Rotation Spectrum of 1,3-Disilacyclobutane- 1,1,3,3-d₄." T. Kubota, K. Ueda, T. Tanaka, and J. Laane, J. Mol. Spectrosc., 114, 2345 (1985). (116) "Pseudorotation of Cyclopentane and Its Deuteriated Derivatives." L. E. Bauman and J. Laane, J. Phys. Chem., 92, 1040-1051 (1988). (118) "Microwave Inversion-Rotation Spectrum and Ring-Puckering Vibration of 1,3-Disilacyclobutane-1,1,3,3-d₄." T. Kubota, K. Ueda, T. Tanaka, and J. Laane, J. Mol. Spectrosc., 128, 250-267 (1988). (119) "The Ring-Puckering Potential Energy Function and Unusual Rigidity of Silacyclopent-2-ene." M. B. Kelly and J. Laane, J. Phys. Chem., 92, 4056-4059 (1988). (120) "Barriers to Internal Rotation of Cyclopropylsilane-d₃ and Cyclopropylgermane from Combination Band Spectra." M. B. Kelly, J. Laane, and M. Dakkouri, J. Mol. Spectrosc., 137, 82-86 (1989). (122) "Vibrational Potential Energy Surfaces of 3,4-Dihydro-2H-pyran, 3,6-Dihydro-2H-pyran, 2,3-Dihydro-1,4-dioxin and 4H-1,3-Dioxin." M. M. Tecklenburg and J. Laane, J. Amer. Chem. Soc., 111, 6920-6926 (1989). (123) "Vibrational Spectra and Potential Energy Surface for the Ring-Bending and Ring-Twisting of 5,6-Dihydro-2H-thiopyran." M. M. Tecklenburg, J. Villarreal and J. Laane, J. Chem. Phys., 91, 2771-2775 (1989). (129) "Far-Infrared Spectra and Two-Dimensional Potential Energy Surface of Silacyclopentane and Its Deuterated Isotopomers." L. F. Colegrove, James C. Wells, and Jaan Laane, J. Chem. Phys, 93, 6291-6302 (1990). (133) "Ring-Puckering Energy Levels for Spiro Compounds." M. B. Kelly, J. M. Cooke, and J. Laane, J. Phys. Chem., 95, 9250-9256 (1991). (134) "Far-infrared Spectra and Two-Dimensional Potential Energy Surface for the Out-of-Plane Vibrations of 2-Cyclopenten-1-one and Its Deuterated Isotopomers." C. M. Cheatham and J. Laane, J. Chem. Phys., 94, 5394-5401 (1991). (135) "The Jet-Cooled Fluorescence Excitation Spectrum and the Ring-Bending Potential- Energy Function of 2-Cyclopentenone in the S₁(π,n) Electronic Excited State." C. M. Cheatham and J. Laane, J. Chem. Phys., 94, 7734-7743 (1991). (138) "Far-Infrared Spectra, Two-Dimensional Vibrational Potential Energy Surface, and Conformation of Cyclohexene and Its Isotopomers." V. E. Gaines, S. J. Leibowitz, and J. Laane, J. Amer. Chem. Soc., 113, 9735-9742 (1991). (142) "Far-infrared Spectra and Hindered Pseudorotation of 1,3-Oxathiolane." S. J. Leibowitz, J. R. Villarreal, and J. Laane, J. Chem. Phys., 96, 7298-7305 (1992). (143) "Jet-Cooled Fluorescence Excitation Spectra and Carbonyl Wagging Potential Energy Functions of Several Cyclic Ketones." J. Zhang, W. Y. Chiang, P. Sagear, and J. Laane, Chem. Phys. Lett., 196, 573-577 (1992). (144) "Far-Infrared Spectra and Pseudorotational Potential Energy Function of 1,3-Oxathiolane-1,1-d₂." S. J. Leibowitz, J. R. Villarreal, and J. Laane, J. Phys. Chem., 96, 8817-8820 (1992). (145) "The Jet-Cooled Fluorescence Excitation Spectra, Potential Energy Function, and Conformations of 2-Cyclopenten-1-one, Propanal, and Propynal in the S₁(n,π) Electronic Excited State." C. M. Cheatham and J. Laane in Time Resolved Vibrational Spectroscopy V. H. Takahashi (editor), Springer-Verlag Berlin Heidelberg, 179-182, (1992). (148) "Jet-Cooled Fluorescence Excitation Spectra, Conformation, and Carbonyl Wagging Potential Energy Function of Cyclopentanone and its Deuterated Isotopomers in the S₁(n,π) Electronic Excited States." J. Zhang, W. Y. Chiang, and J. Laane, J. Chem. Phys., 98, 6129-6137 (1993). (158) "Far-Infrared Spectra and Ring-Puckering Potential Energy Function of 4H-Pyran. Conformations and Bonding of 1,4 Cyclohexadiene and Its Oxygen Analogues." J. Choo, J. Laane, R. Majors, and J. R. Villarreal, J. Amer. Chem. Soc., 115,* 8396-8400 (1993). (159) "Low-Frequency Vibrational Spectra and Ring-Puckering Potential Energy Function of 1,3-Dioxole. A Convincing Demonstration of the Anomeric Effect." E. Cortez, R. Verastegui, J. R. Villarreal, and J. Laane, J. Amer. Chem. Soc., 115, 12132-12136 (1993). (161) "Jet-Cooled Fluorescence Excitation Spectra and Carbonyl Wagging and Ring-Puckering Potential Energy Functions of Cyclobutanone and Its 2,2,4,4-d₄ Isotopomer in the S₁(n,π) Electronic Excited State." J. Zhang, W.-Y Chiang, and Jaan Laane, J. Chem. Phys., 100, 3455-3462 (1994). (162) "The Barrier to Interconversion of Cyclohexene." Jaan Laane and Jaebum Choo, J. Amer. Soc., 116, 3889-3891 (1994). (163) "Fluorescence Spectra and Torsional Potential Functions for trans-Stilbene in Its S₀ and S₁(π,π) Electronic States." W.-Y Chiang and J. Laane, J. Chem. Phys., 100, 8755-67 (1994). (164) "The Microwave Spectrum and Conformation of 5,6-Dihydro-2H-Thiopyran." Luis A. Leal, David G. Lister, José L. Alonso, M. J. Tecklenburg, J. R. Villarreal, and J. Laane, J. Chem. Soc. Trans. Faraday 2, 90, 2849-2856 (1994). (166) "Two-Dimensional Potential Energy Surface for the Ring-Bending and Ring-Twisting Vibrations of 1,3-Oxathiolane. Evidence for the anomeric effect resulting from -O-CH₂-S- linkages." S. J. Leibowitz and J. Laane, J. Chem. Phys., 101, 2740-2745 (1994). (167) "Far-Infrared Spectra and Two-Dimensional Potential Energy Surfaces for the Out-of-Plane Ring Vibrations of Cyclopentanone in Its S₀ and S₁(n,π) Electronic States." J. Choo and J. Laane, J. Chem. Phys., 101, 2772-2778 (1994). (170) "Jet-Cooled Fluorescence Excitation Spectra and Carbonyl Wagging Potential Energy Functions of Cyclic Ketones in Their Electronic Excited States." J. Laane, J. Zhang, W.-Y. Chiang, P. Sagear, and C. M. Cheatham, in Structure and Dynamics of Non-Rigid Molecular Systems. Y. G. Smeyers (editor), Kluwer Publishing, Amsterdam, p. 181-201 (1994). (172) "Far-Infrared Spectra and Two-Dimensional Potential Energy Surface for the Ring-Bending and Ring-Twisting Vibrations of 5,6-Dihydro-4H-thiopyran." J. Choo, N. T. Meinander. J. R. Villarreal, and J. Laane, J. Chem. Phys., 102, 9506-9511 (1995). (173) "Jet-Cooled Fluorescence Excitation Spectrum, Carbonyl Wagging, and Ring-Puckering Potential Energy Functions of 3-Cyclopenten-1-one in its S₁(n,π) Electronic Excited State." P. Sagear and J. Laane, J. Chem. Phys., 102, 7789-7797 (1995). (175) "Vibrational spectra and Molecular Mechanics and ab initio calculations for 1,3-dioxole. Confirmation of non-planarity." E. Cortez and J. Laane, J. Mol. Struct., 346, 41-49 (1995). (176) "Far-Infrared Spectra and Ring-Puckering Potential Energy Functions of Bicyclo[3.1.0]hexan-3-one." J. Choo, W.-Y. Chiang, S.-N. Lee, and J. Laane, J. Phys. Chem., 99, 11636-11639 (1995). (177) "Jet-Cooled Fluorescence Excitation Spectra and Potential Energy Functions for the Carbonyl-Wagging and Ring-Puckering Vibrations of bicyclo[3.1.0]hexan-3-one in its S₁(n,π) Electronic Excited State." W.-Y. Chiang, and J. Laane, J. Phys. Chem., 99, 11640-11643 (1995). (178) "Fluorescence Spectra and Torsional Potential Energy Functions for 4-Methoxy-Trans-Stilbene in its S₀ and S₁(π,π) Electronic States." W.-Y. Chiang and J. Laane, J. Phys. Chem., 99, 11823-11829 (1995). (181) "Jet-Cooled Fluorescence Spectra, Raman Spectra, and Potential Energy Surfaces of Stilbenes". J. Laane, W.-Y. Chiang, K. Haller, and A. del Rosario, SPIE procedings, 2548, 393-401 (1995). (182) "High-Temperature Vapor-Phase Raman Spectra and Assignment of The Low-Frequency Modes of trans-Stilbene and 4-Methoxy-trans-stilbene." K. Haller, W.-Y. Chiang, A. del Rosario and J. Laane, J. Mol. Struct., 379, 19-23 (1996). (184) "A Computer-Controlled Apparatus for Laser-Induced Fluorescence Spectroscopy in a Supersonic Jet." C. M. Cheatham, M. Huang, N. Meinander, M. B. Kelly, K. Haller, W.-Y. Chiang, and J. Laane. J. Mol. Struct., 377, 81-92 (1996). (185) "Optimization of Experimental Parameters and Procedures for Fluorescence Excitation Spectroscopy." C. M. Cheatham, M.-H. Huang, and J. Laane. J. Mol. Struct., 377, 93-99 (1996). (197) "Laser Induced Fluorescence Spectra and Carbonyl Wagging Potential Energy Functions for the S1(n,π) Excited States of Tetrahydrofuran-3-one and Tetrahydrothiophen-3-one: Correlation Between Inversion Barrier and Angle Strain for Cyclic Ketones." P. Sagear, S. N. Lee, and J. Laane, J. Chem. Phys., 106, 3876-3883 (1997). (198) "Jet-Cooled Fluorescence Spectra and Carbonyl Wagging Potential Energy Functions of Tetrahydrofuran-3-one and Tetrahydrothiophen-3-one in Their S₁(n,π) Excited States. " J. Laane, P. Sagear, and S.-N. Lee, J. Mol. Struct., 408/409, 557-561, (1997). (199) "Vibrational Frequencies and Conformational Stability of 1,4-Cyclohexanedione in the Gas Phase as Studied by High-Temperature Infrared and Raman Spectroscopy and Ab Initio Calculations." T. Egawa, A. del Rosario, K. Morris, and J. Laane, J. Phys. Chem., 47, 8783-8787, (1997). (200) "High-temperature Raman Spectra of 9,10-Dihydroanthracene Vapor and Melt." K. Morris and J Laane. J.Mol.Struct., 413-414, 13-20 (1997). (201) "Far-Infrared Spectra and Potential Energy Surface for 5,6-Dihydro-4H-thiopyran." J. Choo, N. T. Meinander, J. R. Villarreal, and J. Laane, Mikrochim Acta, 14, 497-499 (1997). (202) "Far-Infrared and Combination-Band Spectra of the Ring-Puckering and Ring-Flapping Vibrations of Phthalan: A Failure of the One-Dimensional Model." T. Klots, S. Sakurai, and J. Laane, J. Chem. Phys., 108, 3531-3536 (1998). (203) "Two-Dimensional Vibrational Potential Energy Surface for Phthalan. The Effect of Large Coupling on Vibrational Quantum States." S. Sakurai, N. Meinander, and J. Laane, J. Chem. Phys., 108, 3537-3542 (1998). (205) "Far-Infrared Spectra and Two-Dimensional Potential Energy Surface for the Out-of-Plane Ring Vibrations of Tetrahydrofuran-3-one in its S₀ and S₁(n,π) Electronic States." S. N. Lee, N. Meinander, P. Sagear, D. N. Nath, and J. Laane, J. Chem. Phys., 108, 21, 8884-8890 (1998). (206) "Far-Infrared Rotational-Vibrational Spectra of the Ring-Puckering Vibration of 2,5-dihydrofuran." E. Bondoc and J. Laane, J. Mol. Struct., 469, 237-240, (1998). (209) "Far-Infrared, Combination Band, and Raman Spectra of the ring-Puckering Vibration of 1,4-Disilacyclohexa-2,5-diene." A. del Rosario, R. Bitschenauer, M. Dakkouri, K. Haller, and J. Laane, J. Phys. Chem., 102, 10261-10264, (1998). (213) “Vibrational Potential Energy Surfaces of Non-rigid Molecules in Excited Electronic States.” J. Laane, in Structure and Dynamics of Electronic Excited States, J. Laane, H. Takahashi, and A. Bandrauk (eds.), Springer, Berlin, Germany, pp. 3-35 (1999). (214) “Far-Infrared Spectra and Two-Dimensional Potential Energy Surfaces Involving the Ring-Puckering Vibration of 2,5-Dihydrothiophene.” T. Klots, S. N. Lee, J. Laane, J. Phys. Chem., 103, 833-837 (1999). (216) “Far-Infrared, Raman and Dispersed Fluorescence Spectra, Vibrational Potential Energy Surface, and the Anomeric Effect of 1,3-Benzodioxole.” S. Sakurai, N. Meinander, K. Morris, J. Laane, J. Amer. Chem. Soc., 121, 5056-5062 (1999). (217) “Spectroscopic Determination of Ground and Excited State Vibrational Potential Energy Surfaces.” J. Laane, Intl. Rev. in Phys. Chem., 18, 301-341 (1999). (218) “Far-Infrared and Raman Spectra of the Ring-Puckering Vibration of 2,3-Dihydrothiophene. One- and Two-Dimensional Potential Energy Surfaces and the Barrier to Planarity.” T. Klots, E. Bondoc, J. Laane, J. Phys. Chem., 103, 8772-8776 (1999). (222) “Far-Infrared Spectrum and Ab Initio* Calculations for Vinylene Carbonate.” D. Autrey, A. del Rosario, J. Laane, J. Mol. Struct., 550-551, 505-510 (2000). (223) “Far-Infrared Spectrum and Vibrational Potential Energy Surfaces of Vinylene Carbonate and 1,3-Cyclohexadiene.” D. Autrey, A. del Rosario, J. Choo, J. Laane, Bul. Am. Phys. Soc., B2, 24 (2000). (225) “Spectroscopic Determination of the Vibrational Potential Energy Surface and Conformation of 1,3-Benzodioxole in its S₁(π,π) Excited State. The Effect of the Electronic Excitation on the Anomeric Effect.” S. Sakurai, E. Bondoc, J. Laane, K. Morris, N. Meinander, J. Choo, J. Amer. Chem. Soc., 122, 2628-2634 (2000). (226) “Far-Infrared and Raman Spectra and Vibrational Potential Energy Surface for the Ring-Puckering and Ring-Flapping of Coumaran.” T. Klots, E. Bondoc, and J. Laane, J. Phys. Chem., 104, 275-279 (2000). (227) “Fluorescence and Electronic Absorption Spectra of Phthalan. Two-Dimensional Vibrational Potential Energy Surface for the Ring-Puckering and Flapping in the S₁(π,π) State.” E. Bondoc, S. Sakurai, K. Morris, W.-Y. Chiang, and J. Laane, J. Chem. Phys., 112, 6700-6706 (2000). (228) Feature Article: “Experimental Determination of Vibrational Potential Energy Surfaces and Molecular Structures in Electronic Excited States.” J. Laane, J. Phys. Chem., 104A, 7715-7733 (2000). (233) “Far-Infrared Spectra, Ab Initio Calculations and the Ring-Puckering Potential Energy Function of 2,3-Dihydrofuran.” D. Autrey and J. Laane, J. Phys. Chem., 105, 6894-6899 (2001). (234) “Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations.” D. Autrey, J. Choo, and J. Laane, J. Phys. Chem., 105, 10230-10236 (2001). (238) “Laser Induced Fluorescence Spectra and Torsional Potential Energy Functions of Jet-Cooled 4,4'-Dimethyl-trans-Stilbene.” Z. Arp, J. Laane, A. Sakamoto, and M. Tasumi, J. Phys. Chem., 106, 3479-3484 (2002). (239) “Spectroscopic Determination of Potential Energy Surfaces for the Out-of-Plane Ring Vibrations of Indan and Related Molecules in the S₀ and S₁(π,π) States.” J. Laane, Z. Arp, S. Sakurai, K. Morris, N. Meinander, T. Klots, E. Bondoc, K. Haller, and J. Choo, in Low-Lying Potential Energy Surfaces, M. Hoffman and K. Dyall (eds.), ACS Symposium Series 828, Washington, D.C., pp. 380-399 (2002). (240) “Spectroscopic Determination of the Two-Dimensional Vibrational Potential Energy Surfaces for the Ring-Puckering and Ring-Flapping Modes of Indan in its S₀ and S₁(π,π) Electronic States.” Z. Arp, Niklas Meinander, J. Choo, and J. Laane, J. Chem. Phys.,116, 6648-6655 (2002). (244) “Laser-Induced Fluorescence, Electronic Absorption, Infrared and Raman Spectra, and Ab Initio Calculations of 1,2-Dihydronaphthalene. Investigation of the Out-of-Plane Ring Modes for the Ground and S₁ (π,π) Excited States.” D. Autrey, Z. Arp, J. Choo, and J. Laane, J. Chem. Phys., 119* (5), 2557-2568 (2003). (246) “Lowest n,π* Triplet State of 2-Cyclopenten-1-one: Cavity Ringdown Absorption Spectrum and Ring-Bending Potential-Energy Function.” N. Pillsbury, J. Choo, J. Laane, and S. Drucker, J. Phys. Chem. A, 107, 10648-10654 (2003). (247) “Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in its S₀, S₁(n,π), T₁(n,π) and T₂(π,π) States.” J. Choo, S. Kim, S. Drucker, and J. Laane, J. Phys. Chem. A, 107, 10655-10659 (2003). (249) “Vibrational Spectra and DFT Calculations of Tetralin and 1,4-Benzodioxan.” D. Autrey, J. Yang, and J. Laane, J. Mol. Struct., 661-662, 23-32 (2003). (250) “A Two-Dimensional Potential Energy Surface and Associated Quantum States for the Ring-Puckering Vibrations of Two Equivalent Rings. A Study of Bicyclo[3.3.0]oct-1,5-ene.” D. Autrey, N. Meinander, and J. Laane, J. Phys. Chem., 108, 409-416 (2004). (251) “Vibrational Spectra, Ab Initio* Calculations, and Conformations of Bicyclo[3.3.0]oct-1,5-ene.” D. Autrey, K. Haller, J. Laane, C. Mlynek, and H. Hopf, J. Phys. Chem., 108, 403-408 (2004). (254) “Ultraviolet Cavity Ringdown Spectra of 2-Cyclohexen-1-one and its Potential Energy Function and Structure for the Electronic Ground State.” E. J. Gilles, J. Choo, D. Autrey, M. Rishard, S. Drucker, and J. Laane, Can. J. Chem., 82, 867-872 (2004). (260) “S₀ Ring-Puckering Potential Energy Function for Coumaran.” J. Yang, K. Okuyama, K. Morris, Z. Arp, and J. Laane, J. Phys. Chem. A, 109, 8290-8292 (2005). (261) “Fluorescence and Ultraviolet Absorption Spectra and Structure of Coumaran and its Ring-Puckering Potential Energy Function in the S₁(π,π) Excited State.” J. Yang, M. Wagner, K. Okuyama, K. Morris, Z. Arp, J. Choo, N. Meinander, and J. Laane, J. Chem. Phys., 125, 034308/1-034308/9, (2006). (262) “Laser Induced Fluorescence Spectra, Structure, and the Ring-Twisting and Ring-Bending Vibrations of 1,4-Benzodioxan in its S₀ and S₁(π,π) States.” J. Yang, M. Wagner, and J. Laane, J. Phys. Chem. A, 110, 9805-9815 (2006). (268) “Spectroscopic and Computational Studies of the Intramolecular Hydrogen Bonding of 2-Indanol.” A. Al-Saadi, M. Wagner, and J. Laane, J. Phys. Chem. A, 110, 12292-12297 (2006). (269) “Ab Initio and DFT Calculations for the Structure and Vibrational Spectra of Cyclopentene and its Isotopomers.” A. Al-Saadi and J. Laane, J. Mol. Struct., 830, 46-57 (2007). (270) “Vibrational Spectra, DFT Calculations, Unusual Structure, Anomolous CH₂ Wagging and Twisting Modes, and Phase-Dependent Conformation of 1,3-Disilacyclobutane.” M. Z. M. Rishard, R. M. Irwin, and J. Laane, J. Phys. Chem. A, 111, 825-831 (2007). (271) “Spectroscopic Determination of Vibrational Potential Energy Surfaces in Ground and Excited Electronic States.” J. Yang and J. Laane, J. Elec. Spectrosc. and Related Phenomena, 156-158, 45-50 (2007). (272) “The Ring-Puckering Potential Energy Function and Theoretical Calculations for Silacyclopent-2-ene-d₀ and 1,1-d₂ and the Difluoro and Dichloro Derivatives.” A.A. Al-Saadi, N. Meinander, and J. Laane, J. Mol. Spectrosc., 242, 17-24 (2007). (273) “Vibrational Spectra, Ab Initio Calculations, and Ring-Puckering Potential Energy Function for γ-Crotonolactone.” A.A. Al-Saadi and J. Laane, J. Phy. Chem. A, 111, 3302-3305 (2007). (275) “Laser Induced Fluorescence and Ultraviolet Absorption Spectra and the Ring-Puckering Potential Function of 1,4-Dihydronaphthalene in its Ground and S₁(π,π) Electronic States.” M.Z.M. Rishard, M. Wagner, J. Yang, and J. Laane, Chem. Phys. Lett., 442, 182-186 (2007). (276) “Fluorescence and ultraviolet absorption spectra, and the structure and vibrations of 1,2,3,4-tetrahydronaphthalene in its S₁(π,π) state.” J. Yang, M. Wagner, and J. Laane, J. Phys. Chem. A, 111, 8429-8438 (2007). (277) “Ultraviolet Cavity Ringdown Spectra and the S₁(n,π) Ring-Inversion Potential Energy Function for 2-Cyclohexen-1-one-d₀ and its 2,6,6-d₃ Isotopomer.” M.Z.M. Rishard, E.A. Brown, L.A. Ausman, S. Drucker, J. Choo, and J. Laane, J. Phys. Chem. A, 112, 38-44 (2008). (280) “Vibrational Potential Energy Surfaces in Electronic Excited States.” J. Laane in Frontiers of Molecular Spectroscopy, pp. 63-132, J. Laane (ed.), Elsevier Publishing, Amsterdam, The Netherlands, 706 pp. (2009). (283) “Ultraviolet Absorption Spectra of Pyridine-d₀ and –d₅ and Their Ring-Bending Potential Energy Function in the S₁(n,π) State.” P. Boopalachandran and J. Laane, Chem. Phys. Lett., 462, 178-182 (2008). (286) “Spectroscopic Investigation of the Molecular Vibrations of 1,4-Dihydronaphthalene in its Ground and Excited Electronic States.” M.Z.M. Rishard, M. Wagner, J. Choo, and J. Laane, J. Phys. Chem. A, 113, 7753-7759 (2009). (287) “Spectroscopic Investigations and Potential Energy Surfaces of the Ground and Excited Electronic States of 1,3-Benzodioxan.” K. McCann, M. Wagner, A. Guerra, P. Coronado, J.R. Villareal, J. Choo, S. Kim, and J. Laane, J. Chem. Phys., 131, 044302/1-9 (2009). (291) “Intramolecular π-type hydrogen bonding and conformations of 3-cyclopenten-1-ol. 1. Theoretical calculations.” A.A. Al-Saadi, E.J. Ocola, and J. Laane, J. Phys. Chem. A, 114, 7453-7456 (2010). (292) “Intramolecular π-type hydrogen bonding and conformations of 3-cyclopenten-1-ol. 2. Infrared and Raman spectral studies at high temperatures.” E.J. Ocola, A.A. Al-Saadi, C. Mlynek, H. Hopf, and J. Laane, J. Phys. Chem. A, 114, 7457-7461 (2010). (299) “Vibrational Spectra and Structure of Cyclopentane and its Isotopomers.” E. J. Ocola, L. Bauman, and J. Laane, J. Phys. Chem. A, 115, 6531-6542 (2011). (300) “Ultraviolet Absorption Spectra and Structure, Vibrations, and Theoretical Calculations of 2-Fluoro- and 3-Fluoropyridine in their Electronic Excited States.” P. Boopalachandran, S. Kim, J. Choo, and J. Laane, Chem. Phys. Lett., 514, 214-219 (2011). (301) “Gas-Phase Raman Spectra and the Potential Energy Function for the Internal Rotation of 1,3-Butadiene and its Isotopologues.” P. Boopalachandran, N. Craig, P. Groner, and J. Laane, J. Phys. Chem. A, 115, 8920-8927 (2011). (310) “Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,6-Difluoropyridine in its Ground and Excited Electronic States.” H. L. Sheu, S. Kim, and J. Laane, J. Phys. Chem. A, 117, 13596-13604 (2013). (313) “Vapor-phase Raman spectra, theoretical calculations and the vibrational and structural properties of cis- and trans-stilbene.” T. Egawa, K. Shinashi, T. Ueda, E. J. Ocola, W.-Y. Chiang, and J. Laane, J. Phys. Chem. A, 118, 1103-1112 (2014). (316) “Theoretical Calculations, Far-Infrared Spectra and the Potential Energy Surfaces of Four Cyclic Silanes.” H.J. Chun, L. F. Colegrove, and J. Laane, Chem. Phys., 431-432, 15-19 (2014). (318) “Theoretical Calculations and Vibrational Potential Energy Surfaces of 4-Silaspiro(3,3)heptane.” E. J. Ocola, C. Medders, N. Meinander, and J. Laane, J. Chem. Phys., 140, 164315-(1-5) (2014). (320) “Infrared and Raman Spectra, Theoretical Calculations, Conformations, and Two-Dimensional Potential Energy Surface of 2-Cyclopenten-1-one ethylene ketal.” H. L. Sheu, N. Meinander, and J. Laane, J. Phys. Chem. A, 119, 1478-1485 (2015). (321) “Vibrational Spectra, Theoretical Calculations, and Two-Dimensional Potential Energy Surface for the Ring-Puckering Vibrations of 2,4,7-trioxa(3.3.0)-octane.” H. J. Chun, N. Meinander, J. R. Villarreal, and J. Laane, J. Phys. Chem. A, 119, 410-417 (2015). (322) “Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,3,5,6-Tetrafluoropyridine in its Ground and Excited Electronic States.” H.-L. Sheu, P. Boopalachandran, S. Kim, and J. Laane, Chem. Phys., 456, 28-33 (2015).
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Potential Energy Calculations *Calculation of Potential Energy Surfaces* (11) "Eigenvalues of the Potential Function V = Z⁴ ± BZ2 and the Effect of Sixth Power Terms." J. Laane, Appl. Spectrosc., 24, 73-80 (1970). (15) "One-Dimensional Potential Energy Functions in Vibrational Spectroscopy." J. Laane, Quart. Rev., 25, 533-552 (1971). (20) "Periodic Potential functions for Pseudorotation and Internal Rotation." J. D. Lewis, T. B. Malloy, Jr., T. H. Chao, and J. Laane, J. Mol. Struct., 12, 427-449 (1972). (25) "Pseudorotation of Five-Membered Rings." J. Laane, in Vibrational Spectra and Structure, Vol. 1, Marcell Deckker, Inc., J. R. Durig, (Ed.), 1972, p. 25-50, 179. (45) "Periodic Potential Energy Functions with Sine and Cosine Terms." J. D. Lewis and J. Laane, J. Mol. Spectrosc., 65, 147-154 (1977). (51) "Vibrational Studies of Cyclopentane. Effect of Ten-Fold Barrier to Pseudorotation." T. H. Chao and J. Laane, J. Mol. Spectrosc., 70, 357-360 (1978). (82) "The Three-Dimensional Potential Energy Surface for the Ring- Puckering, Ring-Deformation, and SiH₂ Rocking Vibrations of 1,3- Disilacyclobutane." P. M. Killough, R. M. Irwin, and J. Laane, J. Chem. Phys., 76, 3890-3898 (1982). (84) "Evaluation of Pseudopotential Terms for the Vibrational Hamiltonian of Small Ring Molecules." M. A. Harthcock and J. Laane, J. Mol. Spectrosc., 94, 461-2 (1982). (100) "Two- and Three-Dimensional Potential Energy Surfaces for Small Ring Molecules." J. Laane, J. Mol. Struct., 126, 99-110 (1985). (101) "Calculation of Two-Dimensional Vibrational Potential Energy Surfaces Utilizing Prediagonalized Basis Sets and Van Vleck Perturbation Methods." M. A. Harthcock and J. Laane, J. Phys. Chem., 89, 4231-4240 (1985). (113) "Determination of Vibrational Potential Energy Surfaces from Raman and Infrared Spectra." J. Laane, J. Pure and Appl. Chem., 59, 1307-1326 (1987). (116) "Pseudorotation of Cyclopentane and Its Deuteriated Derivatives." L. E. Bauman and J. Laane, J. Phys. Chem., 92, 1040-1051 (1988). (125) "Evaluation of Molecular Mechanics Methods for the Calculation of the Barriers to Planarity and Pseudorotation of Small Ring Molecules." R. L. Rosas, C. Cooper, and J. Laane, J. Phys. Chem., 94, 1830-1836 (1990). (132) "The Origin of the Ring-Puckering Potential Energy Function for Four-Membered Rings and Spiro Compounds. A Possibility for Pseudorotation." J. Laane, J. Phys. Chem., 95, 9246-9249 (1991). (133) "Ring-Puckering Energy Levels for Spiro Compounds." M. B. Kelly, J. M. Cooke, and J. Laane, J. Phys. Chem., 95, 9250-9256 (1991). (142) "Far-infrared Spectra and Hindered Pseudorotation of 1,3-Oxathiolane." S. J. Leibowitz, J. R. Villarreal, and J. Laane, J. Chem. Phys., 96, 7298-7305 (1992). (151) "Vibrational Potential Energy Surfaces of Non-Rigid Molecules in Ground and Excited Electronic States." J. Laane, in Structures and Conformations of Non-Rigid Molecules. J. Laane and M. Dakkouri (eds.), Kluwer Publishing, Amsterdam, pp. 65-98, 1993. (163) "Fluorescence Spectra and Torsional Potential Functions for trans-Stilbene in Its S₀ and S₁(π,π) Electronic States." W.-Y Chiang and J. Laane, J. Chem. Phys., 100, 8755-67 (1994). (166) "Two-Dimensional Potential Energy Surface for the Ring-Bending and Ring-Twisting Vibrations of 1,3-Oxathiolane. Evidence for the anomeric effect resulting from -O-CH₂-S- linkages." S. J. Leibowitz and J. Laane, J. Chem. Phys., 101, 2740-2745 (1994). (168) "Vibrational Potential Energy Surfaces and Conformations of Molecules in Ground and Excited Electronic States." J. Laane, Annu. Rev. Phys. Chem., 45, 179-211 (1994). (170) "Jet-Cooled Fluorescence Excitation Spectra and Carbonyl Wagging Potential Energy Functions of Cyclic Ketones in Their Electronic Excited States." J. Laane, J. Zhang, W.-Y. Chiang, P. Sagear, and C. M. Cheatham, in Structure and Dynamics of Non-Rigid Molecular Systems. Y. G. Smeyers (editor), Kluwer Publishing, Amsterdam, p. 181-201 (1994). (217) “Spectroscopic Determination of Ground and Excited State Vibrational Potential Energy Surfaces.” J. Laane, Intl. Rev. in Phys. Chem., 18, 301-341 (1999). (228) Feature Article: “Experimental Determination of Vibrational Potential Energy Surfaces and Molecular Structures in Electronic Excited States.” J. Laane, J. Phys. Chem., 104A, 7715-7733 (2000). (232) Feature Article: “Computation of the Energy Levels of Large Amplitude Low Frequency Vibrations-Comparison of the Prediagonalized Harmonic Basis and the Distributed Guassian Basis.” N. Meinander and J. Laane, J. Mol. Struct., 569, 1-24 (2001). (238) “Laser Induced Fluorescence Spectra and Torsional Potential Energy Functions of Jet-Cooled 4,4'-Dimethyl-trans-Stilbene.” Z. Arp, J. Laane, A. Sakamoto, and M. Tasumi, J. Phys. Chem., 106, 3479-3484 (2002). (250) “A Two-Dimensional Potential Energy Surface and Associated Quantum States for the Ring-Puckering Vibrations of Two Equivalent Rings. A Study of Bicyclo[3.3.0]oct-1,5-ene.” D. Autrey, N. Meinander, and J. Laane, J. Phys. Chem., 108, 409-416 (2004). (271) “Spectroscopic Determination of Vibrational Potential Energy Surfaces in Ground and Excited Electronic States.” J. Yang and J. Laane, J. Elec. Spectrosc. and Related Phenomena, 156-158, 45-50 (2007). (280) “Vibrational Potential Energy Surfaces in Electronic Excited States.” J. Laane in Frontiers of Molecular Spectroscopy, pp. 63-132, J. Laane (ed.), Elsevier Publishing, Amsterdam, The Netherlands, 706 pp. (2009). (313) “Vapor-phase Raman spectra, theoretical calculations and the vibrational and structural properties of cis- and trans-stilbene.” T. Egawa, K. Shinashi, T. Ueda, E. J. Ocola, W.-Y. Chiang, and J. Laane, J. Phys. Chem. A, 118, 1103-1112 (2014). (318) “Theoretical Calculations and Vibrational Potential Energy Surfaces of 4-Silaspiro(3,3)heptane.” E. J. Ocola, C. Medders, N. Meinander, and J. Laane, J. Chem. Phys., 140, 164315-(1-5) (2014). Reduced Mass Calculations* (79) "Vector Representation of Large Amplitude Vibrations for the Determination of Kinetic Energy Functions." J. Laane, M. A. Harthcock, P. M. Killough, L. E. Bauman, and J. M. Cooke, J. Mol. Spectrosc., 91, 286-299 (1982). (80) "Calculation of Kinetic Energy Terms for the Vibrational Hamiltonian: Application to Large Amplitude Vibrations Using One-, Two-, and Three-Dimensional Models." M. A. Harthcock and J. Laane, J. Mol. Spectrosc., 91, 300-324 (1982). (114) "Calculation of Kinetic Energy Functions for the Ring-Puckering of Asymmetric Five-Membered Rings." R. W. Schmude, M. A. Harthcock, M. B. Kelly, and J. Laane, J. Mol. Spectrosc., 124, 369-378 (1987). (117) "Reduced Mass Calculation, Low-Frequency Vibrations, and Conformations of 1,4-Cyclohexadiene and 9,10-Dihydroanthracene." M. M. Strube and J. Laane, J. Mol. Spectrosc., 129, 126-139 (1988). (121) "Kinetic Energy Functions for the Ring-Bending and Ring-Twisting Vibrations of Asymmetrically Substituted Six-Membered Rings." M. M. Tecklenburg and J. Laane, J. Mol. Spectrosc., 137, 65-81 (1989). (263) “Calculation of Kinetic Energy Functions for the Ring-Twisting and Ring-Bending Vibrations of Tetralin and Related Molecules.” J. Yang and J. Laane, J. Mol. Struct., 798, 27-33 (2006). (280) “Vibrational Potential Energy Surfaces in Electronic Excited States.” J. Laane in Frontiers of Molecular Spectroscopy, pp. 63-132, J. Laane (ed.), Elsevier Publishing, Amsterdam, The Netherlands, 706 pp. (2009). *Applications* (5) "Far-Infrared Spectra of Ring Compounds. II. The Spectrum and Ring-Puckering Potential Function of Cyclopentene." J. Laane and R. C. Lord, J. Chem. Phys., 48, 1508-1513 (1968). (6) "Far-Infrared Spectra of Ring Compounds. III. Spectrum, Structure, and Ring-Puckering Potential of Silacyclobutane." J. Laane and R. C. Lord, J. Chem. Phys., 48, 1508-1513 (1968). (7) "Far-Infrared Spectra and the Ring-Puckering Potential Functions of Silacyclopent-3-ene and Silacyclopent-3-ene-1,1-d2." J. Laane, J. Chem. Phys., 50, 776-782 (1969). (8) "Far-Infrared Spectrum and the Barrier to Pseudorotation of Silacyclopentane." J. Laane, J. Chem. Phys., 50, 1946-1951 (1969). (12) "Far-Infrared Spectrum and Ring-Puckering Potential of Silacyclopent-2-ene." J. Laane, J. Chem. Phys., 52, 358-360 (1970). (13) "Combination Band Studies of Some Cyclic Silanes." J. F. Blanke, T. H. Chao, and J. Laane, J. Mol. Spectrosc., 38, 483-494 (1971). (14) "Far-Infrared Spectra of Ring Compounds. VI. Spectrum and Conformation of 1,4-Cyclohexadiene." J. Laane and R. C. Lord, J. Mol. Spectrosc., 39, 340-344 (1971). (17) "The Rotational Barrier in Metal Sandwich Compounds." J. Laane, J. Coord. Chem., 1, 75-76 (1971). (23) "Vapor-Phase Raman Spectrum and Ring-Puckering Vibration of Cylopentene." T. H. Chao and J. Laane, Chem. Phys. Lett., 14, 595-599 (1972). (31) "Vibrational Spectra and Ring-Puckering of 2-Cyclopenten-1-ones." T. H. Chao and J. Laane, J. Mol. Spectrosc., 48, 266-276 (1973). (33) "Raman Spectra and Out-of-Plane Ring Vibrations of Bicyclo[3.1.0]hexane and its Analogs." J. D. Lewis, J. Laane, and T. B. Malloy, Jr., J. Chem. Phys., 61, 2342-2345 (1974). (34) "Far-Infrared Spectrum and Ring-Puckering of 3-Cyclopenten-1-one." J. D. Lewis and J. Laane, J. Mol. Spectrosc., 53, 417-427 (1974). (37) "Raman Spectra and ring-Puckering of Silacyclobutane-d₀ and -1,1-d₂ and Silacyclopent-3-ene." J. D. Lewis, T. H. Chao, and J. Laane, J. Chem. Phys., 62, 1932-1935 (1975). (38) "Raman Spectra and Internal Rotation of Methylcyclopropane and Its Analogs." J. R. Villarreal and J. Laane, J. Chem. 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A, 110, 9805-9815 (2006). (268) “Spectroscopic and Computational Studies of the Intramolecular Hydrogen Bonding of 2-Indanol.” A. Al-Saadi, M. Wagner, and J. Laane, J. Phys. Chem. A, 110, 12292-12297 (2006). (269) “Ab Initio and DFT Calculations for the Structure and Vibrational Spectra of Cyclopentene and its Isotopomers.” A. Al-Saadi and J. Laane, J. Mol. Struct., 830, 46-57 (2007). (270) “Vibrational Spectra, DFT Calculations, Unusual Structure, Anomolous CH₂ Wagging and Twisting Modes, and Phase-Dependent Conformation of 1,3-Disilacyclobutane.” M. Z. M. Rishard, R. M. Irwin, and J. Laane, J. Phys. Chem. A, 111, 825-831 (2007). (271) “Spectroscopic Determination of Vibrational Potential Energy Surfaces in Ground and Excited Electronic States.” J. Yang and J. Laane, J. Elec. Spectrosc. and Related Phenomena, 156-158, 45-50 (2007). (272) “The Ring-Puckering Potential Energy Function and Theoretical Calculations for Silacyclopent-2-ene-d₀ and 1,1-d₂ and the Difluoro and Dichloro Derivatives.” A.A. Al-Saadi, N. Meinander, and J. Laane, J. Mol. Spectrosc., 242, 17-24 (2007). (273) “Vibrational Spectra, Ab Initio Calculations, and Ring-Puckering Potential Energy Function for γ-Crotonolactone.” A.A. Al-Saadi and J. Laane, J. Phy. Chem. A, 111, 3302-3305 (2007). (275) “Laser Induced Fluorescence and Ultraviolet Absorption Spectra and the Ring-Puckering Potential Function of 1,4-Dihydronaphthalene in its Ground and S₁(π,π) Electronic States.” M.Z.M. Rishard, M. Wagner, J. Yang, and J. Laane, Chem. Phys. Lett., 442, 182-186 (2007). (276) “Fluorescence and ultraviolet absorption spectra, and the structure and vibrations of 1,2,3,4-tetrahydronaphthalene in its S₁(π,π) state.” J. Yang, M. Wagner, and J. Laane, J. Phys. Chem. A, 111, 8429-8438 (2007). (277) “Ultraviolet Cavity Ringdown Spectra and the S₁(n,π) Ring-Inversion Potential Energy Function for 2-Cyclohexen-1-one-d₀ and its 2,6,6-d₃ Isotopomer.” M.Z.M. Rishard, E.A. Brown, L.A. Ausman, S. Drucker, J. Choo, and J. Laane, J. Phys. Chem. A, 112, 38-44 (2008). (280) “Vibrational Potential Energy Surfaces in Electronic Excited States.” J. Laane in Frontiers of Molecular Spectroscopy, pp. 63-132, J. Laane (ed.), Elsevier Publishing, Amsterdam, The Netherlands, 706 pp. (2009). (283) “Ultraviolet Absorption Spectra of Pyridine-d₀ and –d₅ and Their Ring-Bending Potential Energy Function in the S₁(n,π) State.” P. Boopalachandran and J. Laane, Chem. Phys. Lett., 462, 178-182 (2008). (286) “Spectroscopic Investigation of the Molecular Vibrations of 1,4-Dihydronaphthalene in its Ground and Excited Electronic States.” M.Z.M. Rishard, M. Wagner, J. Choo, and J. Laane, J. Phys. Chem. A, 113, 7753-7759 (2009). (287) “Spectroscopic Investigations and Potential Energy Surfaces of the Ground and Excited Electronic States of 1,3-Benzodioxan.” K. McCann, M. Wagner, A. Guerra, P. Coronado, J.R. Villareal, J. Choo, S. Kim, and J. Laane, J. Chem. Phys., 131, 044302/1-9 (2009). (291) “Intramolecular π-type hydrogen bonding and conformations of 3-cyclopenten-1-ol. 1. Theoretical calculations.” A.A. Al-Saadi, E.J. Ocola, and J. Laane, J. Phys. Chem. A, 114, 7453-7456 (2010). (292) “Intramolecular π-type hydrogen bonding and conformations of 3-cyclopenten-1-ol. 2. Infrared and Raman spectral studies at high temperatures.” E.J. Ocola, A.A. Al-Saadi, C. Mlynek, H. Hopf, and J. Laane, J. Phys. Chem. A, 114, 7457-7461 (2010). (299) “Vibrational Spectra and Structure of Cyclopentane and its Isotopomers.” E. J. Ocola, L. Bauman, and J. Laane, J. Phys. Chem. A, 115, 6531-6542 (2011). (300) “Ultraviolet Absorption Spectra and Structure, Vibrations, and Theoretical Calculations of 2-Fluoro- and 3-Fluoropyridine in their Electronic Excited States.” P. Boopalachandran, S. Kim, J. Choo, and J. Laane, Chem. Phys. Lett., 514, 214-219 (2011). (301) “Gas-Phase Raman Spectra and the Potential Energy Function for the Internal Rotation of 1,3-Butadiene and its Isotopologues.” P. Boopalachandran, N. Craig, P. Groner, and J. Laane, J. Phys. Chem. A, 115, 8920-8927 (2011). (310) “Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,6-Difluoropyridine in its Ground and Excited Electronic States.” H. L. Sheu, S. Kim, and J. Laane, J. Phys. Chem. A, 117, 13596-13604 (2013). (313) “Vapor-phase Raman spectra, theoretical calculations and the vibrational and structural properties of cis- and trans-stilbene.” T. Egawa, K. Shinashi, T. Ueda, E. J. Ocola, W.-Y. Chiang, and J. Laane, J. Phys. Chem. A, 118, 1103-1112 (2014). (316) “Theoretical Calculations, Far-Infrared Spectra and the Potential Energy Surfaces of Four Cyclic Silanes.” H.J. Chun, L. F. Colegrove, and J. Laane, Chem. Phys., 431-432, 15-19 (2014). (318) “Theoretical Calculations and Vibrational Potential Energy Surfaces of 4-Silaspiro(3,3)heptane.” E. J. Ocola, C. Medders, N. Meinander, and J. Laane, J. Chem. Phys., 140, 164315-(1-5) (2014). (320) “Infrared and Raman Spectra, Theoretical Calculations, Conformations, and Two-Dimensional Potential Energy Surface of 2-Cyclopenten-1-one ethylene ketal.” H. L. Sheu, N. Meinander, and J. Laane, J. Phys. Chem. A, 119, 1478-1485 (2015). (321) “Vibrational Spectra, Theoretical Calculations, and Two-Dimensional Potential Energy Surface for the Ring-Puckering Vibrations of 2,4,7-trioxa(3.3.0)-octane.” H. J. Chun, N. Meinander, J. R. Villarreal, and J. Laane, J. Phys. Chem. A, 119, 410-417 (2015). (322) “Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,3,5,6-Tetrafluoropyridine in its Ground and Excited Electronic States.” H.-L. Sheu, P. Boopalachandran, S. Kim, and J. Laane, Chem. Phys., 456, 28-33 (2015).
Department of Chemistry Texas A&M University P.O. Box 30012 College Station, Texas 77842-3012 PHONE: 979-845-3352 \| FAX: 979-845-4719 EMAIL: laane@chem.tamu.edu