The method of Gaussian weighted trajectories. III. An adiabaticity correction proposal

Journal of Chemical Physics

Volumn 128, Issue 4, 2008, Pages

  Bonnet, L ^a  

^a INSTITUT DES SCIENCES MOLÉCULAIRES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; ELASTIC SCATTERING; GAUSSIAN DISTRIBUTION; ISOTOPES; MOLECULAR VIBRATIONS; REACTION KINETICS;

ADIABATICITY CORRECTION (AC); GAUSSIAN WEIGHTED TRAJECTORIES; QUANTUM SCATTERING; TRIATOMIC EXCHANGE REACTIONS;

HYDROGEN;

EID: 38849125013     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2827134     Document Type: Article

References (43)

1. W. Hu and G. C. Schatz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2213961 125, 132301 (2006).
2. R. N. Porter and L. M. Raff, Dynamics of Molecular Collisions, Part B, edited by, W. H. Miller, (Plenum, New York, 1976).
3. T. D. Sewell and D. L. Thomson, Int. J. Mod. Phys. B IJPBEV 0217-9792 10.1142/S0217979297000551 11, 1067 (1997).
4. W. H. Miller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1674275 53, 1949 (1970).
5. R. A. Marcus, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(70) 80164-6 7, 252 (1970).
6. R. A. Marcus, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1675453 54, 3965 (1971).
7. W. H. Miller, Adv. Chem. Phys. ADCPAA 0065-2385 10.1002/9780470143773.ch2 25, 69 (1974).
8. W. H. Miller, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp003712k 105, 2942 (2001), and references therein.
9. L. Bonnet and J.-C. Rayez, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)00881-6 277, 183 (1997).
10. L. Baares, F. J. Aoiz, P. Honvault, B. Bussery-Honvault, and J.-M. Launay, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1527014 118, 565 (2003).
11. L. Bonnet and J.-C. Rayez, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.08.068 397, 106 (2004).
12. T. Xie, J. Bowman, J. W. Duff, M. Braunstein, and B. Ramachandran, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1819331 122, 014301 (2005).
13. M. L. González-Martinez, L. Bonnet, P. Larŕgaray, and J.-C. Rayez, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2435716 126, 041102 (2007); in Eq. of that paper, a minus sign was forgotten in the exponent.
14. A. Bergeat, L. Cartechini, N. Balucani, G. Capozza, G. Capozza, L. F. Phillips, P. Casavecchia, G. G. Volpi, L. Bonnet, and J.-C. Rayez, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00870-8 327, 197 (2000).
15. S.-H. Lee and K. Liu, Appl. Phys. B: Lasers Opt. APBOEM 0946-2171 10.1007/s003400000386 71, 627 (2000).
16. N. Balucani, L. Cartechini, G. Capozza, E. Segoloni, P. Casavecchia, G. G. Volpi, F. J. Aoiz, L. Baares, P. Honvault, and J.-M. Launay, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.013201 89, 013201 (2002).
17. N. Balucani, G. Capozza, E. Segoloni, A. Russo, R. Bobbenkamp, P. Casavecchia, T. González-Lezana, E. J. Rackham, F. J. Aoiz, L. Baares, J. F. Castillo, V. J. Herrero, B. Martinez-Haya, P. Honvault, J.-M. Launay, X. Liu, J. J. Lin, S. A. Harich, C. C. Wang, and X. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1478693 116, 10692 (2002).
18. N. Balucani, G. Capozza, L. Cartechini, A. Bergeat, R. Boddenkamp, P. Casavecchia, F. J. Aoiz, L. Baares, P. Honvault, B. Bussery-Honvault, and J.-M. Launay, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b409327e 6, 4957 (2004).
19. N. Balucani, G. Capozza, E. Segoloni, A. Russo, R. Bobbenkamp, P. Casavecchia, T. González-Lezana, E. J. Rackham, L. Baares, and F. J. Aoiz, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 122, 234309 (2005).
20. L. Baares, J. F. Castillo, P. Honvault, and J.-M. Launay, J. Chem. Phys. JCPSA6 0021-9606 123, 627 (2005).
21. N. Balucani, P. Casavecchia, L. Baares, F. J. Aoiz, T. González-Lezana, P. Honvault, and J.-M. Launay, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp054928v 110, 817 (2006).
22. K. Yuan, Y. Cheng, X. Liu, S. Harich, X. Yang, and D. H. Zhang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.103202 96, 103202 (2006).
23. F. J. Aoiz, L. Baares, and V. J. Herrero, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp063815o 110, 12546 (2006).
24. T. González-Lezana, O. Roncero, P. Honvault, J.-M. Launay, N. Bulut, F. J. Aoiz, and L. Banares, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2336224 125, 094314 (2006).
25. E. Carmona-Novillo, T. González-Lezana, O. Roncero, P. Honvault, J.-M. Launay, N. Bulut, F. J. Aoiz, L. Baares, A. Trottier, and E. Wrede, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2812555 128, 014304 (2008).
26. P. Larŕgaray, L. Bonnet, and J.-C. Rayez, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp053822x 110, 1552 (2006).
27. L. Bonnet, P. Larŕgaray, J.-C. Rayez, and T. González- Lezana, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b608811b 8, 3951 (2006).
28. L. Bonnet, P. Larŕgaray, and J.-C. Rayez, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b700906b 9, 3228 (2007).
29. P. Larŕgaray, L. Bonnet, and J.-C. Rayez, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2768959 127, 084308 (2007).
30. F. J. Aoiz, V. Sáez Rábanos, T. González-Lezana, and D. E. Manolopoulos, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2723067 126, 161101 (2007).
31. F. J. Aoiz, T. González-Lezana, and V. Sáez Rábanos, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2774982 127, 174109 (2007).
32. J. Mayneris, A. Saracibar, E. M. Goldfield, M. González, E. Garcia, and S. K. Gray, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp056936h 110, 5542 (2006).
33. We suppose throughout the paper that tunneling and nonadiabatic transitions are negligible effects. In the contrary case, they can be approximately taken into account by a number of models; for more information, see, for instance, K. Takatsuka, H. Ushiyama, and A. Inoue-Ushiyama, Phys. Rep. PRPLCM 0370-1573 10.1016/S0370-1573(99)00036-8 322, 347 (1999); J. C. Tully, Faraday Discuss. FDISE6 0301-7249 10.1039/b406773h 127, 463 (2004); or H. Nakamura, Nonadiabatic Transition: Concepts, Basic Theories, and Applications (World Scientific, Singapore, 2002) and references therein.
34. C. Chen-Tannoudji, B. Diu, and G. Lalo, Ḿcanique Quantique (Hermann, Paris, 1977), Appendix II.
35. W. H. Miller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1674535 53, 3578 (1970).
36. J. R. Stine and R. A. Marcus, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1680733 59, 5145 (1973).
37. P. Pechukas and M. S. Child, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977600100741 31, 973 (1976).
38. M. S. Child and P. M. Hunt, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977700101691 34, 261 (1977).
39. J. N. L. Connor and W. J. E. Southall, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100407a027 90, 3599 (1986).
40. L. Bonnet, Ann. Phys. ANPYA2 0003-3804 10.1016/j.aop.2004.05.007 314, 99 (2004); in Eq. of that paper, integration with respect to q should not have appeared.
41. M. S. Child, Molecular Collision Theory (Academic, New York, 1974).
42. A. Aguado, O. Roncero, C. Tablero, C. Sanz, and M. Paniagua, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480539 112, 1240 (2000).
43. J. B. Keller and S. I. Rubinow, Ann. Phys. ANPYA2 0003-3804 10.1002/(SICI)1521-3889(200005)9:3/5<247::AID-ANDP247>3.3.CO;2-X 9, 24 (1960).