Numerical-analytic implementation of the higher-order canonical van vleck perturbation theory for the interpretation of medium-sized molecule vibrational spectra

Journal of Physical Chemistry A

Volumn 116, Issue 14, 2012, Pages 3691-3709

  Krasnoshchekov, Sergey V ^a   Isayeva, Elena V ^a   Stepanov, Nikolay F ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ANHARMONIC CONSTANTS; COUPLING COEFFICIENT; CREATION AND ANNIHILATION; DIATOMIC MOLECULES; DIFFERENT ORDER; FORCE FIELDS; FOURTH ORDER; GOOD SUBSTITUTION; HIGHER ORDER; MEDIUM-SIZED MOLECULES; PERTURBATION THEORY; POLYATOMIC MOLECULES; SECOND ORDERS; VIBRATIONAL PERTURBATION THEORY; VIBRATIONAL QUANTA; VIBRATIONAL STATE; WAGGING MODES;

HAMILTONIANS;

MOLECULES;

EID: 84859797112     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp211400w     Document Type: Article

References (113)

1. Wilson, E. B.; Decius, J. C.; Cross., P. C. Molecular Vibrations: the Theory of Infrared and Raman Vibrational Spectra: McGraw-Hill: New York, 1955.
2. Mills, I. M. In Molecular Spectroscopy: Modern Research; Rao, K. N., Mattheus, C. W., Eds.; Academic Press: New York, 1972.
3. Mills, I. M. In Theoretical Chemistry, Vol. 1: Quantum Chemistry, A Specialist Periodical Report; The Chemical Society: London, 1974.
4. Califano, S. Vibrational States: Wiley: London, 1976.
5. Aliev, M. R.; Watson, J. K. G. In Molecular Spectroscopy: Modern Research, Vol. III, Rao, K. N., Ed.; Academic Press: New York, 1985.
6. Duncan, J. L. Spectrochim. Acta A 1991, 47, 1-27
7. Cassam-Chenaï, P.; Liévin, J. Int. J. Quantum Chem. 2003, 93, 245-264
8. Harding, L. B.; Ermler, W. C. J. Comput. Chem. 1985, 6, 13-27
9. Ermler, W. C.; Hsieh, H. C.; Harding, L. B. Comput. Phys. Commun. 1988, 51, 257-284
10. Dunn, K. M.; Boggs, J. E.; Pulay, P. J. Chem. Phys. 1986, 85, 5838-5846
11. Sibert, E. L. Comput. Phys. Commun. 1988, 51, 149-160
12. Green, W. H.; Willetts, A.; Jayatilaka, D.; Handy, N. C. Chem. Phys. Lett. 1990, 169, 127-137
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
14. Carter, S.; Culik, S. J.; Bowman, J. M. J. Chem. Phys. 1997, 107, 10458-10469
15. Tyuterev, V. G.; Tashkun, S. A.; Seghir, H. Proceedings of SPIE 2004, 5311, 164-175
16. Bowman, J. M.; Carrington, T.; Meyer, H.-D. Mol. Phys. 2008, 106, 2145-2182
17. Matsunaga, N.; Chaban, G. M.; Gerber, R. B. J. Chem. Phys. 2002, 117, 3541-3547
18. Christiansen, O. Phys. Chem. Chem. Phys. 2007, 9, 2942-2953
19. Nielsen, H. H. Rev. Mod. Phys. 1951, 23, 90-136
20. Nielsen, H. H. In Encyclopedia of Physics, Flügge, S., Ed.; Springer-Verlag: Berlin, 1959; Vol. XXXVII/1, 173-313.
21. Amat, G.; Nielsen, H. H.; Tarrago, G. Rotation-Vibration of Polyatomic Molecules; Marcel Decker: New York, 1971.
22. Papoušek, D.; Aliev, M. R. Molecular Vibrational/Rotational Spectra: Academia: Prague, 1982.
23. Makushkin, Yu. S.; Tyuterev, V. G. Perturbation Methods and Effective Hamiltonians in Molecular Spectroscopy; Nauka: Novosibirsk, Russia, 1984, (in Russian).
24. Clabo, D. A., Jr.; Allen, W. D.; Remington, R. B.; Yamaguchi, Y.; Schaefer, H. F., III. Chem. Phys. 1988, 123, 187-239
25. Allen, W. D.; Yamaguchi, Y.; Czászár, A. G.; Clabo, D. A., Jr.; Remington, R. B.; Schaefer, H. F., III. Chem. Phys. 1990, 145, 427-466
26. Willetts, A.; Handy, N. C.; Green, W. H., Jr.; Jayatilaka, D. J. Phys. Chem. 1990, 94, 5608-5616
27. Morse, P. M. Phys. Rev. 1929, 34, 57-64
28. Cooper, I. L. Chem. Phys. 1987, 112, 67-75
29. Mills, I. M.; Robiette, A. G. Mol. Phys. 1985, 56, 743-765
30. Vásquez, J.; Stanton, J. F. Mol. Phys. 2006, 104, 377-388
31. Vásquez, J.; Stanton, J. F. Mol. Phys. 2007, 105, 101-109
32. Matthews, D. A.; Vásquez, J.; Stanton, J. F. Mol. Phys. 2007, 105, 2659-2666
33. Van Vleck, J. H. Phys. Rev. 1929, 33, 467-506
34. Herman, R. C.; Schaffer, W. H. J. Chem. Phys. 1948, 16, 453-465
35. Amat, G.; Goldsmith, M.; Nielsen, H. H. J. Chem. Phys. 1957, 27, 838-844
36. Amat, G.; Nielsen, H. H. J. Chem. Phys. 1957, 27, 845-850
37. Aliev, M. R.; Alexanyan, V. T. Opt. Spektrosk. 1968, 24, 695-702 (in Russian)
38. Aliev, M. R.; Alexanyan, V. T. Doklady Akademii Nauk SSSR 1967, 173, 302-305 (in Russian)
39. Hanson, H.; Nielsen, H. H.; Schafer, W. H.; Waggoner, J. J. Chem. Phys. 1957, 27, 40-43
40. Secroun, C.; Barbe, A.; Jouve, P. J. Mol. Struct. 1973, 45, 1-9
41. Geerlings, P.; Berckmans, D.; Figeys, H. P. J. Mol. Struct. 1979, 57, 283-297
42. Berckmans, D.; Figeys, H. P.; Geerlings, P. J. Mol. Struct. THEOCHEM 1986, 148, 81-100
43. Overend, J. In Vibrational Intensities in Infrared and Raman Spectroscopy (Studies in Physical and Theoretical Chemistry; Person, W. B.; Zerbi, G., Eds., Elsevier: Amsterdam, 1982; Vol. 20.
44. Camy-Peyret, C.; Flaud, J.-M. In Molecular Spectroscopy: Modern Research; Rao, K. N., Ed.; Academic Press: Orlando: 1985, Vol. 3.
45. Hsieh, H. C.; Ermler, W. C. J. Comput. Chem. 1988, 9, 95-106
46. Montero, S. J. Chem. Phys. 1982, 77, 23-29
47. Montero, S. J. Chem. Phys. 1983, 79, 4091-4100
48. Primas, H. Helv. Phys. Acta 1961, 34, 331-351
49. Primas, H. Rev. Mod. Phys. 1963, 35, 710-712
50. Birss, F. W.; Choi, J. H. Phys. Rev. A 1970, 2, 1228-1238
51. Makushkin, Yu. S.; Tyuterev, V. G. Opt. Spektrosk. 1973, 35, 439-446 (in Russian)
52. Chedin, A.; Cihla, Z. J. Mol. Spectrosc. 1973, 45, 475-488
53. Chedin, A.; Cihla, Z. J. Mol. Spectrosc. 1974, 49, 289-309
54. Velichko, T. I.; Galin, V. Ya.; Makushkin, Yu. S. Analytic Computations in Molecular Spectroscopy. In General Algorithm and Applications to Diatomic Molecules; Nauka: Novosibirsk, Russia, 1986, (in Russian).
55. Sibert, E. L. J. Chem. Phys. 1988, 88, 4378-4390
56. Meyer, R.; Günthard, Hs. H. J. Chem. Phys. 1968, 49, 1510-1520
57. Pickett, H. M. J. Chem. Phys. 1972, 56, 1715-1723
58. Meyer, H. Annu. Rev. Phys. Chem. 2002, 53, 141-172
59. Pak, Y.; Sibert, E. L.; Woods, R. C. J. Chem. Phys. 1997, 107, 1717-1724
60. Sibert, E. L. J. Chem. Phys. 1989, 90, 2672-2683
61. Sibert, E. L. Int. Rev. Phys. Chem. 1990, 9, 1-27
62. McCoy, A. B.; Burleigh, D. C.; Sibert, E. L. J. Chem. Phys. 1991, 95, 7449-7465
63. McCoy, A. B.; Sibert, E. L. In Advances in Molecular Vibrations and Collision Dynamics; Bowman, J. M.; Ratner, M. A., Eds.; JAI Press Inc.: Greenwich, 1991, Vol. 1A.
64. Ramesh, S. G.; Sibert, E. L. J. Chem. Phys. 2004, 120, 11011-11025
65. Ramesh, S. G.; Sibert, E. L. Mol. Phys. 2005, 103, 149-162
66. Joyeux, M.; Sugny, D. Can. J. Phys. 2002, 80, 1459-1480
67. Lamouroux, J.; Tashkun, S. A.; Tyuterev, V. G. Chem. Phys. Lett. 2008, 452, 225-231
68. Allen, W. D.; Császár, A. G. J. Chem. Phys. 1993, 98, 2983-3015
69. Allen, W. D.; Császár, A. G.; Szalay, V.; Mills, I. M. Mol. Phys. 1996, 89, 1213-1221
70. Watson, J. K. G. Mol. Phys. 1968, 15, 479-490
71. Martin, J. M. L.; Taylor, P. R. Spectrochim. Acta A 1997, 53, 1039-1050
72. Hänninen, V.; Halonen, L. Mol. Phys. 2003, 101, 2907-2916
73. Fried, L. E.; Ezra, G. S. J. Chem. Phys. 1989, 90, 6378-6390
74. Dunham, J. L. Phys. Rev. 1932, 41, 721-731
75. Della Valle, R. G. Mol. Phys. 1988, 63, 611-621
76. Lehmann, K. K. Mol. Phys. 1989, 66, 1129-1137
77. Borro, A. F.; Mills, I. M.; Venuti, E. J. Chem. Phys. 1995, 102, 3938-3944
78. Law, M. M.; Duncan, J. L. Mol. Phys. 1998, 93, 809-819
79. Law, M. M.; Duncan, J. L. Mol. Phys. 1998, 93, 821-830
80. Barone, V. J. Chem. Phys. 2005, 122, 014108(10)
81. Kemble, E. C. The Fundamental Principles of Quantum Mechanics; McGraw-Hill: New York, 1937.
82. Aliev, M. R.; Alexanyan, V. T. Opt. Spektrosk. 1968, 24, 520-529 (in Russian)
83. Krasnoshchekov, S. V.; Nechayev, V. V.; Isayeva, E. V.; Stepanov, N. F. Moscow Univ. Chem. Bull. 2010, 65, 19-29
84. Tyuterev, V. G.; Perevalov, V. I. Chem. Phys. Lett. 1980, 74, 494-502
85. Matamala-Vásquez, A. Int. J. Quantum Chem. 1998, 68, 79-90
86. Sarka, K.; Demaison, J. In Computational Molecular Spectroscopy; Jensen, P.; Bunker, P. R., Eds.; John Wiley & Sons Ltd.: New York, 2000.
87. Tyuterev, V. G. In Symmetry and Perturbation Theory - Proceedings of the International Conference on SPT 2002, Cala Gonone, Italy: World Scientific Publishing Company: River Edge, NJ, 2002.
88. Martin, J. M. L.; Lee, T. J.; Taylor, P. R.; Francois, J.-P. J. Chem. Phys. 1995, 103, 2589-2602
89. Amos, R. D.; Handy, N. C.; Green, W. H.; Jayatilaka, D.; Willetts, A. J. Chem. Phys. 1991, 95, 8323-8336
90. Fried, L. E.; Ezra, G. S. J. Chem. Phys. 1987, 86, 6270-6282
91. Kellman, M. E. J. Chem. Phys. 1990, 93, 6630-6635
92. Polik, W. F.; van Ommen, J. R.; Mullin, A. S.; Schatz, G. C. Highly Excited Molecules: Relaxation, Reaction, and Structure; ACS Symposium Series 678, American Chemical Society: Washington, DC, 1977, 678, 51-68.
93. Bunker, P. R.; Jensen, P. Molecular Symmetry and Spectroscopy, 2 nd ed.; NRC Research Press: Ottawa, 1998.
94. Seidler, P.; Kongsted, J.; Christiansen, O. J. Phys. Chem. A 2007, 111, 11205-11213
95. Bludsky, O.; Bak, K. L.; Jørgensen, P. J. Chem. Phys. 1995, 103, 10110-10115
96. Komornicki, A.; McIver, J. W., Jr. J. Chem. Phys. 1979, 70, 2014-2016
97. Krasnoshchekov, S. V.; Stepanov, N. F. Rus. J. Phys. Chem. A 2008, 82, 592-602
98. Carbonniere, P.; Bégué, D.; Pouchan, C. Chem. Phys. Lett. 2004, 393, 92-97
99. Császár, A. G.; Mills, I. M. Spectrochim. Acta A 1997, 53, 1101-1122
100. Schneider, W.; Thiel, W. Chem. Phys. Lett. 1989, 157, 367-373
101. Mann, D. E.; Thrush, B. A.; Lide, D. R.; Ball, J. J.; Acquista, N. J. Chem. Phys. 1961, 34, 420-431
102. Burcl, R.; Carter, S.; Handy, N. C. Chem. Phys. Lett. 2003, 373, 357-365
103. Beckel, C. L.; Engelke, R. J. Chem. Phys. 1968, 49, 5199-5200
104. Miani, A.; Cane, E.; Palmieri, P.; Trombetti, A.; Handy, N. C. J. Chem. Phys. 2000, 112, 248-259
105. Pulay, P.; Fogarasi, G.; Pongor, G.; Boggs, J. E.; Vargha, A. J. Am. Chem. Soc. 1983, 105, 7037-7047
106. Krasnoshchekov, S. V.; Stepanov, N. F. Rus. J. Phys. Chem. A 2007, 81, 585-592
107. Puzzarini, C.; Biczysko, M.; Barone, V. J. Chem. Theory Comput. 2011, 7, 3702-3710
108. Barone, V. J. Phys. Chem. A 2004, 108, 4146-4150
109. Carbonniere, P.; Barone, V. Chem. Phys. Lett. 2004, 399, 226-229
110. Yachmenev, A.; Yurchenko, S. N.; Jensen, P.; Thiel, W. J. Chem. Phys. 2011, 134, 244307(11)
111. Bouwens, R. J.; Hammerschmidt, J. A.; Grzeskowiak, M. M.; Stegink, T. A.; Yorba, P. M.; Polik, W. F. J. Chem. Phys. 1996, 104, 460-479
112. Matthews, D. A.; Stanton, J. F. Mol. Phys. 2009, 107, 213-222
113. Tennyson, J.; Zobov, N. F.; Williamson, R.; Polyansky, O. L.; Bernath, P. F. J. Phys. Chem. Ref. Data 2001, 30, 735-831