Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer

Journal of Physical Chemistry A

Volumn 111, Issue 11, 2007, Pages 2062-2066

  Yamauchi, Yusuke ^a   Ozawa, Shiho ^a   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DIMERS; ENERGY TRANSFER; MONOMERS; REACTION KINETICS; RELAXATION PROCESSES; WATER;

COLLISION REACTION; ENERGY-RELAXATION PROCESS; VIBRATION REDISTRIBUTION; WATER DIMER;

MOLECULAR DYNAMICS;

EID: 34047240790     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp066570o     Document Type: Article

References (33)

1. May, V.; Kuhn, O. Charge and Energy Transfer Dynamics in Molecular Systems: Wiley-VCH: Weinheim, Germany, 2004.
2. Uzer, T.; Miller, W. H. Phys. Lett. 1991, 199, 73.
3. Owrutsky, J. C.; Raftery, D.; Hochstrasser, R. M. Annu. Rev. Phys. Chem. 1994, 45, 519.
4. Marx, D.; Hutter J. Ab-initio Molecular Dynamics: Theory and Implementation. In Modern Methods and Algorithms in Quantum Chemistry; NIC Series; Forschungzentrum: Juelich, 2000; Vol. 1.
5. Tuckerman, M. E. J. Phys.: Condens. Matter 2002, 14, 1297.
6. Nakai, H.; Yamauchi, Y.; Matsuda, A.; Okada, Y.; Takeuchi, K. J. Mol. Struct.: THEOCHEM 2002, 592, 61.
7. Nakai, H.; Yamauchi, Y.; Nakata, A.; Baba, T.; Takahashi, H. J. Chem. Phys. 2003, 119, 4223.
8. Yamauchi, Y.; Nakai, H. J. Chem. Phys. 2005, 123, 034101.
9. Nakai, H. Chem. Phys. Lett. 2002, 363, 73.
10. Askar, A.; Cetin, A. E.; Rabitz, H. J. Phys. Chem. 1996, 100, 19165.
11. Yamauchi, Y.; Nakai, H.; Okada, Y. J. Chem. Phys. 2004, 121, 11098.
12. Bach, A.; Hostettler, J. M.; Chen, P. J. Chem. Phys. 2005, 123, 021101.
13. Harrison, R. G.; Carslaw, K. S. Rev. Geophys. 2003, 41, 1.
14. Niedner-Schatteburg, G.; Bondybey, V. E. Chem. Rev. 2000, 100, 4059.
15. Jiang, J. C.; Wang, Y. S.; Chang, H. C.; Lin, S. H.; Lee, Y. T.; Niedner-Schatteburg, G.; Chang, H. C. J. Am. Chem. Soc. 2000, 122, 1398.
16. Honma, K.; Sunderlin, L. S.; Armentrout, P. B. Int. J. Mass Spectrom. Ion Processes 1992, 117, 237.
17. Yamaguchi, S.; Kudoh, S.; Okada, Y.; Orii, T.; Takeuchi, K. Chem. Phys. Lett. 2002, 559, 480.
18. Yamaguchi, S.; Kudoh, S.; Okada, Y.; Orii, T.; Takeuchi, K.; Ichikawa, T.; Nakai, H. J. Phys. Chem. A 2003, 107, 10904.
19. Martin, D. L.; Thompson, D. L.; Raff, L. M. J. Chem. Phys. 1986, 84, 4426.
20. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
21. Slater, J. C. Phys. Rev. 1951, 81, 385.
22. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
23. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
24. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
25. Dunning Jr., T. H.; Hay, P. J. Modern Theoretical Chemistry; Plenum: New York, 1976.
26. Schmidt, M. W.; Baldrige, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Depois, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
27. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
28. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
29. Percival, D. B.; Walden, A. T. Spectral Analysis for Physical Applications: Multitaper and Conventional Univariate Techniques; Cambridge University Press: Cambridge, U.K., 1993.
30. Hehre, W. J.; Stewart, R. F.; Pople, J. A. J. Chem. Phys. 1969, 51, 2657.
31. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
32. Clark, T.; Chandrasekhar, J.; Schleyer, P. V. R. J. Comput. Chem. 1983, 4, 294.
33. Simon, S.; Duran, M.; Dannenberg, J. J. J. Chem. Phys. 1996, 105, 11024.