Structures of molecules in ground and excited vibrational states from quasiclassical direct ab initio molecular dynamics

Journal of Physical Chemistry A

Volumn 114, Issue 21, 2010, Pages 6273-6283

  Yamada, Tomonori ^a   Aida, Misako ^a  

^a HIROSHIMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS; ANHARMONICITIES; CLASSICAL SIMULATION; CLASSICAL TRAJECTORIES; EXCITED VIBRATIONAL STATE; EXPECTATION VALUES; EXPERIMENTAL VALUES; FIRST-ORDER PERTURBATION THEORY; FOURIER GRID; HAMILTONIAN METHODS; ONE-DIMENSIONAL MODEL; QUANTUM MECHANICAL; SELF-CONSISTENT FIELD; STRUCTURAL PARAMETER; THIRD-ORDER; TIME-AVERAGED; VIBRATIONAL ENERGY LEVELS; VIBRATIONAL LEVELS; VIBRATIONAL WAVE FUNCTIONS;

MOLECULAR DYNAMICS;

PERTURBATION TECHNIQUES;

BENZENE; HYDROXYL RADICAL; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; VIBRATION;

BENZENE; HYDROXYL RADICAL; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; VIBRATION; WATER;

EID: 77952975114     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp912269v     Document Type: Article

References (27)

1. Yamada, T.; Aida, M. Chem. Phys. Lett. 2008, 452, 315
2. Aida, M.; Dupuis, M. Chem. Phys. Lett. 2005, 401, 170
3. Suzuki, K.; Shiga, M.; Tachikawa, M. J. Chem. Phys. 2008, 129, 144310
4. McCoy, A. B.; Huang, X.; Carter, S.; Bowman, J. M. J. Chem. Phys. 2005, 123 064317
5. Barletta, P.; Shirin, S. V.; Zobov, N. F.; Polyansky, O. L.; Tennyson, J.; Valeev, E. F.; Csaszar, A. G. J. Chem. Phys. 2006, 125, 204307
6. Stanton, J. F.; Gauss, J.; Christiansen, O. J. Chem. Phys. 2001, 114, 2993
7. Puzzarini, C.; Cazzoli, G.; Baldacci, A.; Baldan, A.; Michauk, C.; Gauss, J. J. Chem. Phys. 2007, 127, 164302
8. Oka, T. J. Phys. Soc. Jpn. 1960, 15, 2274
9. Kuchitsu, K.; Oyanagi, K. Faraday Discuss. Chem. Soc. 1977, 62, 20
10. Marston, C. C.; Balint-Kurti, G. G. J. Chem. Phys. 1989, 91, 3571
11. Bowman, J. M. Acc. Chem. Res. 1986, 19, 202
12. Bowman, J. M. J. Chem. Phys. 1978, 68, 608
13. Yagi, K.; Taketsugu, T.; Hirao, K.; Gordon, M. S. J. Chem. Phys. 2000, 113, 1005
14. Nielsen, H. H. Revs. Mod. Phys. 1951, 23, 90
15. Gundersen, S.; Samdal, S.; Strand, T. G.; Volden, H. V. J. Mol. Struct. 2007, 832, 164
16. Pauling, L.; Wilson, E. B., Jr. Introduction to Quantum Mechanics with Applications to Chemistry; Dover: New York, 1985; p 150 - 160.
17. Aida, M.; Dupuis, M. J. Mol. Struct. (Theochem) 2003, 633, 247
18. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford: New York, 1987.
19. Dupuis, M. HONDO2004, based on HONDO-95 available from the Quantum Chemistry Program Exchange: Indiana University: 2004.
20. Maillard, J. P.; Chauville, J.; Mantz, A. W. J. Mol. Spectrosc. 1976, 63, 120
21. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure, IV. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979; p 514.
22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
23. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347
24. Gordon, M. S.; Schmidt, M. W. In Theory and Applications of Computational Chemistry: The First Forty Years; Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; p 1167.
25. Herzberg, G. Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of Polyatomic Molecules; Krieger: FL, 1991.
26. Benedict, W. S.; Gailar, N.; Plyler, E. K. J. Chem. Phys. 1956, 24, 1139
27. Kuchitsu, K.; Bartell, L. S. J. Chem. Phys. 1962, 36, 2460