Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform: Energy transfer spectrogram

Journal of Chemical Physics

Volumn 123, Issue 3, 2005, Pages

  Yamauchi, Yusuke ^a   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COLLISION REACTION; ENERGY DENSITY; ENERGY TRANSFER SPECTROGRAMS (ETS); REACTANTS;

CARBON DIOXIDE; COMPUTER SIMULATION; ENERGY TRANSFER; FOURIER TRANSFORMS; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; SILICON; SURFACE CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 23744432327     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1940635     Document Type: Article

References (52)

1. R. D. Levine and R. B. Bernstein, Molecular Reaction Dynamics (Oxford University Press, New York, 1974).
2. B. D. Bartolo, Energy Transfer Processes in Condensed Matter (Plenum, New York, 1984).
3. J. Troe, J. Chem. Phys. 66, 4745 (1977).
4. R. G. Gilbert and S. C. Smith, Theory of Unimolecular and Recombination Reactions (Blackwells Scientific, Oxford, 1990).
5. S. Nordholm, B. C. Freasier, and D. L. Jolly, Chem. Phys. 25, 433 (1977).
6. H. Svedung, L. E. B. Borjesson, N. Markovic, and S. Nordholm, Chem. Phys. 236, 189 (1998).
7. M. E. Tuckerman and G. J. Martyna, J. Phys. Chem. B 104, 159 (2000).
8. H. Nakai, Y. Yamauchi, A. Matsuda, Y. Okada, and K. Takeuchi, J. Mol. Struct.: THEOCHEM 592, 61 (2002).
9. H. Nakai, Y. Yamauchi, A. Nakata, T. Baba, and H. Takahashi, J. Chem. Phys. 119, 4223 (2003).
10. M. Boero, K. Terakura, and M. Tateno, J. Am. Chem. Soc. 124, 8949 (2002).
11. H. Nakai, Chem. Phys. Lett. 363, 73 (2002).
12. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
13. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
14. R. F. W. Bader, Atoms in Molecules-A Quantum Theory (Oxford University Press, Oxford, 1990).
15. H. Nakai and K. Sodeyama, Chem. Phys. Lett. 365, 203 (2002).
16. H. Nakai and K. Sodeyama, J. Mol. Struct.: THEOCHEM 637, 27 (2003).
17. Y. Kawamura and H. Nakai, Chem. Phys. Lett. 368, 673 (2003).
18. H. Nakai, M. Katouda, and Y. Kawamura, J. Chem. Phys. 121, 4893 (2004).
19. H. Sato and S. Sakaki, J. Phys. Chem. A 108, 1629 (2004).
20. H. Sato, F. Hirata, and S. Sakaki, J. Phys. Chem. A 108, 2097 (2004).
21. Y. Kawamura and H. Nakai, J. Comput. Chem. 25, 1882 (2004).
22. H. Nakai and Y. Kikuchi, J. Theor. Comput. Chem. 4, 317 (2005).
23. M. Takeuchi, A. Nakata, and H. Nakai, Chem. Lett., 34, 844 (2005).
24. Y. Kawamura and H. Nakai, Chem. Phys. Lett., 410, 64 (2005).
25. S. Ten-no, F. Hirata, and S. Kato, Chem. Phys. Lett., 214, 391 (1993).
26. S. Ten-no, F. Hirata, and S. Kato, J. Chem. Phys., 100, 7443 (1994).
27. H. Sato, F. Hirata, and S. Kato, J. Chem. Phys. 105, 1546 (1996).
28. D. Chandler and H. C. Andersen, J. Chem. Phys. 57, 1930 (1972).
29. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Clarendon, 1987).
30. D. B. Percival and A. T. Walden, Spectral Analysis for Physical Applications: Multitaper and Conventional Univariate Techniques (Cambridge University Press, Cambridge, 1993).
31. S. Hayashi, E. Tajkhorshid, and K. Schulten, Biophys. J. 85, 1440 (2003).
32. Y. Yamauchi, H. Nakai, and Y. Okada, J. Chem. Phys., 121, 11098 (2004).
33. M. W. Schmidt, K. K. Baldrige, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Depois, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
34. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
35. J. C. Slater, Phys. Rev. 81, 385 (1951).
36. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
37. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
38. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
39. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
40. M. M. Francl, W. J. Petro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees, and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
41. W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 76, 637 (1982).
42. C. B. Moore, Acc. Chem. Res. 2, 103 (1969).
43. C. P. Courtoy, Can. J. Phys. 35, 608 (1957).
44. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
45. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
46. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
47. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
48. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
49. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 48, 004978 (1993).
50. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16533 (1996).
51. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
52. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).