Classical wigner method with an effective quantum force: Application to reaction rates

Journal of Chemical Physics

Volumn 131, Issue 2, 2009, Pages

  Poulsen, Jens Aage ^a   Li, Huaqing ^a   Nyman, Gunnar ^a  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL MOLECULAR DYNAMICS; CORRELATION FUNCTION; ENERGY EVALUATION; FEYNMAN PATHS; QUANTUM FORCE; TIME SEPARATION; TRANSMISSION COEFFICIENTS;

MOLECULAR DYNAMICS; SEMICONDUCTOR QUANTUM DOTS;

REACTION RATES;

EID: 67650709431     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3167299     Document Type: Article

References (26)

1. E. J. Heller, J. Chem. Phys. 0021-9606 65, 1289 (1976). 10.1063/1.433238
2. X. Sun and W. H. Miller, J. Chem. Phys. 0021-9606 106, 916 (1997). 10.1063/1.473171
3. R. Hernandez and G. A. Voth, Chem. Phys. 0301-0104 233, 243 (1998). 10.1016/S0301-0104(98)00027-5
4. J. A. Poulsen, G. Nyman, and P. J. Rossky, J. Chem. Phys. 0021-9606 119, 12179 (2003). 10.1063/1.1626631
5. Q. Shi and E. Geva, J. Phys. Chem. A 1089-5639 107, 9059 (2003). 10.1021/jp030497+
6. P. Frantsuzov, A. Neumaier, and V. A. Mandelshtam, Chem. Phys. Lett. 0009-2614 381, 117 (2003). 10.1016/j.cplett.2003.09.104
7. D. C. Marinica, M. -P. Gaigeot, and D. Borgis, Chem. Phys. Lett. 0009-2614 423, 390 (2006). 10.1016/j.cplett.2006.04.007
8. J. A. Poulsen, G. Nyman, and P. J. Rossky, J. Phys. Chem. B 1089-5647 108, 19799 (2004). 10.1021/jp040425y
9. J. Liu, H. Wang, and W. H. Miller, J. Chem. Phys. 0021-9606 127, 114506 (2007). 10.1063/1.2774990
10. J. A. Poulsen, G. Nyman, and P. J. Rossky, J. Chem. Theory Comput. 1549-9618 2, 1482 (2006). 10.1021/ct600167s
11. J. A. Poulsen, G. Nyman, and P. J. Rossky, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 102, 6709 (2005). 10.1073/pnas.0408647102
12. T. D. Hone, J. A. Poulsen, P. J. Rossky, and D. E. Manolopoulos, J. Phys. Chem. B 1089-5647 112, 294 (2008). 10.1021/jp075022n
13. Q. Shi and E. Geva, J. Phys. Chem. A 1089-5639 107, 9070 (2003). 10.1021/jp0304982
14. J. Liu, H. Wang, and W. H. Miller, J. Chem. Phys. 0021-9606 128, 144511 (2008). 10.1063/1.2889945
15. J. A. Poulsen, J. Scheers, G. Nyman, and P. J. Rossky, Phys. Rev. B 0163-1829 75, 224505 (2007). 10.1103/PhysRevB.75.224505
16. J. A. Poulsen, G. Nyman, and P. J. Rossky, J. Phys. Chem. A 1089-5639 108, 8743 (2004). 10.1021/jp049281d
17. T. F. Miller III and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 123, 154504 (2005). 10.1063/1.2074967
18. J. Lobaugh and G. A. Voth, J. Chem. Phys. 0021-9606 106, 2400 (1997). 10.1063/1.473151
19. T. Yamamoto, H. Wang, and W. H. Miller, J. Chem. Phys. 0021-9606 116, 7335 (2002). 10.1063/1.1464539
20. J. Shao, J. -L. Liao, and E. Pollak, J. Chem. Phys. 0021-9606 108, 9711 (1998). 10.1063/1.476446
21. H. Wang, X. Sun, and W. H. Miller, J. Chem. Phys. 0021-9606 108, 9726 (1998). 10.1063/1.476447
22. W. H. Miller, J. Chem. Phys. 0021-9606 61, 1823 (1974). 10.1063/1.1682181
23. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
24. S. Jang and G. A. Voth, J. Chem. Phys. 0021-9606 112, 8747 (2000). 10.1063/1.481490
25. M. J. Gillan, J. Phys. C 0022-3719 20, 3621 (1987). 10.1088/0022-3719/20/ 24/005
26. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 122, 084106 (2005). 10.1063/1.1850093