Mixed quantum-classical equilibrium

Journal of Chemical Physics

Volumn 122, Issue 9, 2005, Pages

  Parandekar, Priya V ^a   Tully, John C ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL EXPRESSION; BOLTZMANN QUANTUM STATE POPULATION; EQUILIBRIUM LIMITS; MOLECULAR SYSTEMS;

COMPUTER SIMULATION; ELECTROMAGNETIC FIELDS; INTERFEROMETRY; MECHANICS; MOLECULAR VIBRATIONS; PROBLEM SOLVING; ULTRASHORT PULSES;

QUANTUM THEORY;

EID: 22944431844     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1856460     Document Type: Article

References (35)

1. M. Born and R. Oppenheimer, Ann. Phys. 84, 457 (1927).
2. E.E. Nikitin, Theory of Elementary Atomic and Molecular Processes in Gases (Clarendon, Oxford, 1974);
3. A. W. Jasper, C. Zhu, S. Nangia, and D. G. Truhlar, Faraday Discuss. 127, 1 (2004).
4. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994);
5. A. Staib, D. Borgis, and J. T. Hynes, 102, 2487 (1995);
6. S. Consta and R. Kapral, 104, 4581 (1996);
7. S. R. Billeter, S. P. Webb, T. Iordanov, P. K. Agarwal, and S. Hammes-Schiffer, 114, 6925 (2001).
8. J.C. Tully, in Modern Methods for Multidimensional Dynamics Computations in Chemistry, edited by, D. L. Thompson, (World Scientific, Singapore, 1998), p. 34.
9. P. Pechukas, Phys. Rev. 181, 174 (1969);
10. M. F. Herman, Annu. Rev. Phys. Chem. 45, 83 (1994);
11. O. V. Prezhdo, and C. Brooksby, Phys. Rev. Lett. 86, 3215 (2001);
12. J. C. Burant and J. C. Tully, J. Chem. Phys. 112, 6097 (2001);
13. D. M. Kernan, G. Ciccotti, and R. Kapral, 116, 2346 (2002).
14. A. D. McLachlan, Mol. Phys. 8, 39 (1964);
15. D. A. Micha, J. Chem. Phys. 78, 7138 (1983);
16. Z. Kirson, R. B. Gerber, A. Nitzan, and M. A. Ratner, Surf. Sci. 137, 527 (1984);
17. S. I. Sawada, A. Nitzan, and H. Metiu, Phys. Rev. B 32, 851 (1985).
18. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971);
19. J.C. Tully, in Modern Theoretical Chemistry: The Dynamics of Molecular Collisions, edited by, W. H. Miller, (Plenum, New York, 1976), p. 217.
20. U. Müller and G. Stock, J. Chem. Phys. 107, 6230 (1997).
21. D. Kohen, F. H. Stillinger, and J. C. Tully, J. Chem. Phys. 109, 4713 (1998);
22. J. Fang and S. Hammes-Schiffer, 110, 11166 (1999).
23. J. Mavri and H. J. C. Berendsen, Phys. Rev. E 50, 198 (1994).
24. K. Blum, in Density Matrix Theory and Applications (Plenum, New York, 1996), p. 275.
25. H. D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979).
26. D.A. McQuarrie, in Statistical Thermodynamics (University Science Books, Mill Valley, CA, 1973), p. 117.
27. J. C. Tully, G. H. Gilmer, and M. Shugard, J. Chem. Phys. 71, 1630 (1979).
28. D. Beeman, J. Comput. Phys. 20, 130 (1976).
29. W.H. Press, S.A. Teukolsky, W.T. Vellerling, and B.P. Flannery, Numerical Recipes in C, 2nd ed. (Cambridge University Press, Cambridge, 1992).
30. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
31. D. S. Sholl and J. C. Tully, J. Chem. Phys. 109, 7702 (1998).
32. J. Fang and S. Hammes-Schiffer, J. Phys. Chem. A 103, 9399 (1999);
33. A. W. Jasper, S. N. Stechmann, and D. G. Truhlar, J. Chem. Phys. 116, 5424 (2002);
34. A. W. Jasper and D. G. Truhlar, Chem. Phys. Lett. 369, 60 (2003).
35. J. C. Tully, Faraday Discuss. 110, 407 (1998).