Surface-hopping dynamics and decoherence with quantum equilibrium structure

Journal of Chemical Physics

Volumn 128, Issue 16, 2008, Pages

  Grunwald, Robbie ^a   Kim, Hyojoon ^b   Kapral, Raymond ^a  

^a UNIVERSITY OF TORONTO   (Canada)

^b Dong A University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTATION THEORY; MARKOV PROCESSES; PROBABILITY;

DECOHERENCE; DENSITY MATRIX; LIOUVILLE DYNAMICS; SURFACE-HOPPING DYNAMICS;

QUANTUM THEORY;

BIOPOLYMER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY;

ALGORITHMS; BIOPOLYMERS; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY;

EID: 42949143576     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2906485     Document Type: Article

References (40)

1. R. P. Bell, The Proton in Chemistry (Cornell University Press, Ithaca, 1973).
2. Electron and Ion transfer in Condensed Media, edited by, A. A. Kornyshev, M. Tosi, and, J. Ulstrup, (World Scientific, Singapore, 1997).
3. Theoretical Treatments of Hydrogen Bonding, edited by, D. Hadzi, (Wiley-Interscience, New York, 1998).
4. K. F. Everitt and J. L. Skinner, J. Chem. Phys. 110, 4467 (1999).
5. S. A. Egorov, K. F. Everitt, and J. L. Skinner, J. Phys. Chem. A 103, 9494 (1999).
6. J. Michl and V. Bonačić-Kouteck, Electronic Aspects of Organic Photochemistry (Wiley-Interscience, New York, 1990).
7. S. Mukamel, Principles of Nonlinear Optics and Spectroscopy (Oxford University Press, Oxford, 2005).
8. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971).
9. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
10. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994).
11. F. Webster, E. T. Wang, P. J. Rossky, and R. A. Friesner, J. Chem. Phys. 100, 4835 (1994).
12. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 825 (1997).
13. E. R. Bittner and P. J. Rossky, J. Chem. Phys. 103, 8130 (1995).
14. D. Coker and L. Xiao, J. Chem. Phys. 102, 496 (1995).
15. H. S. Mei and D. F. Coker, J. Chem. Phys. 104, 4755 (1996).
16. I. V. Aleksandrov, Z. Naturforsch. A 36, 902 (1981).
17. V. I. Gerasimenko, Theor. Math. Phys. 50, 49 (1982).
18. Y. Tanimura and S. Mukamel, J. Chem. Phys. 101, 3049 (1994).
19. C. C. Martens and J.-Y. Fang, J. Chem. Phys. 106, 4918 (1997).
20. R. Kapral and G. Ciccotti, J. Chem. Phys. 110, 8919 (1999).
21. M. Santer, U. Manthe, and G. Stock, J. Chem. Phys. 114, 2001 (2001).
22. I. Horenko, C. Salzmann, B. Schmidt, and C. Schutte, J. Chem. Phys. 117, 11075 (2002).
23. Q. Shi and E. Geva, J. Chem. Phys. 121, 3393 (2004).
24. R. Grunwald and R. Kapral, J. Chem. Phys. 126, 114109 (2007).
25. E. Wigner, Phys. Rev. 40, 749 (1932).
26. H. Kim and R. Kapral, J. Chem. Phys. 122, 214105 (2005).
27. H. Kim. and R. Kapral, Chem. Phys. Lett. 440, 215 (2007).
28. R. Kapral, Annu. Rev. Phys. Chem. 57, 129 (2006).
29. G. Hanna and R. Kapral, J. Chem. Phys. 122, 244505 (2005).
30. H. Kim and R. Kapral, J. Chem. Phys. 123, 194108 (2005).
31. H. Kim, G. Hanna, and R. Kapral, J. Chem. Phys. 125, 084509 (2006).
32. D. MacKernan, R. Kapral, and G. Ciccotti, J. Phys.: Condens. Matter 14, 9069 (2002).
33. R. Kapral and G. Ciccotti, Bridging Time Scales: Molecular Simulations for the Next Decade, edited by, P. Nielaba, M. Mareschal, and, G. Ciccotti, (Springer, New York, 2001), Chap., p. 445.
34. D. MacKernan, G. Ciccotti, and R. Kapral, J. Phys. Chem. B 112, 424 (2008).
35. A. Suarez, R. Silbey, and I. Oppenheim, J. Chem. Phys. 97, 5101 (1992).
36. P. Gaspard and M. Nagaoka, J. Chem. Phys. 111, 5668 (1999).
37. W. H. Zurek, Phys. Today 44 (10), 36 (1991).
38. P. Földi, A. Czirják, and M. G. Benedict, Phys. Rev. A 63, 033807 (2001).
39. H. Kim and R. Kapral, Chem. Phys. Lett. 423, 76 (2006).
40. H. Hwang and P. J. J. Rossky, J. Chem. Phys. 120, 11380 (2004).