Nonadiabatic state-to-state reactive collisions among open shell reactants with conical intersections: The OH(2II) + F(2P) example

Journal of Physical Chemistry A

Volumn 114, Issue 36, 2010, Pages 9733-9742

  Zanchet, Alexandre ^a   González Lezana, Tomás ^a   Aguado, Alfredo ^b   Gómez Carrasco, Susana ^a,c   Roncero, Octavio ^b  

^a INSTITUTO DE FÍSICA FUNDAMENTAL   (Spain)

^b UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^c UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CONICAL INTERSECTION; DIABATIC STATE; FINAL STATE; NON-ADIABATIC; NON-ADIABATIC DYNAMICS; NON-ADIABATIC EFFECT; OPEN-SHELL REACTANTS; PARTITION FUNCTIONS; REACTIVE COLLISIONS; SPIN-ORBIT COUPLINGS; SPIN-ORBIT SPLITTINGS; WAVE PACKET CALCULATION;

RATE CONSTANTS;

EID: 77956512507     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp101914a     Document Type: Article

References (62)

1. Zhang, J.; Head-Gordon, M. Editorial, special issue Phys. Chem. Chem. Phys. 2009, 11, 4699
2. Schinke, R.; McBane, G. C.; Shen, L.; Singh, P. C.; Suits, A. G. J. Chem. Phys. 2009, 131 011101
3. Grebenshchikov, S. Y.; Qu, Z.-W.; Zhu, H.; Schinke, R. Phys. Chem. Chem. Phys. 2007, 9, 2044
4. Wayne, R. P. Chemistry of Atmospheres, 2nd ed.; Clarendon Press: Oxford, U.K., 2000.
5. Ivanov, M.; Zhu, H.; Schinke, R. J. Chem. Phys. 2007, 126 054304
6. Dobbyn, A. J.; Knowles, P. J. Mol. Phys. 1997, 91, 1107
7. Drukker, K.; Schatz, G. C. J. Chem. Phys. 1999, 111, 2451
8. Gray, S. K.; Balint-Kurti, G.; Schatz, G. C.; Lin, J. J.;, X.; Liu, S. H.; Yang, X. J. Chem. Phys. 2000, 113, 7330
9. Aoiz, F. J.; Ban̄ares, L.; Castillo, J. F.; Brouard, M.; Denzer, W.; Vallance, C.; Honvault, P.; Launay, J.-M.; Dobbyn, A. J.; Knowles, P. J. Phys. Rev. Lett. 2001, 86, 1729
10. Balakrishnan, N. J. Chem. Phys. 2004, 121, 6346
11. Chu, T.-S.; Zhang, X.; Han, K.-L. J. Chem. Phys. 2005, 122, 214301
12. Lin, S. Y.; Guo, H. J. Phys. Chem. A 2009, 113, 4285
13. Braunstein, M.; Adler-Golden, S.; Maiti, B.; Schatz, G. C. J. Chem. Phys. 2004, 120, 4316
14. Ravishankara, A. R.; Smith, G.; Watson, R.; Davis, D. J. Phys. Chem. 1977, 81, 2220
15. Macdonald, R.; Moore, C. B. J. Chem. Phys. 1978, 68, 513
16. Rakestraw, D.; MacKendrick, K.; Zare, R. N. J. Chem. Phys. 1987, 87, year.
17. Mahmud, K.; Kim, J.-S.; Fontijn, A. J. Phys. Chem. 1990, 94, 2994
18. Zhang, R.; van der Zande, W.; Bronikowski, M. J.; Zare, R. N. J. Chem. Phys. 1991, 94, 2704
19. Koizumi, H.; Schatz, G.; Gordon, M. S. J. Chem. Phys. 1991, 95, 6421
20. Ramachandran, B.; Schrader, E. A., III; Senekowitsch, J.; Wyatt, R. E. J. Chem. Phys. 1999, 111, 3862
21. Aoiz, F.; Ban̄ares, L.; Castillo, J.; Menéndez, M.; Verdasco, J. Phys. Chem. Chem. Phys. 1999, 1, 1149
22. Nobusada, K.; Nakamura, H.; Lin, Y.; Ramachandran, B. J. Chem. Phys. 2000, 113, 1018
23. Xie, T.; Bowman, J. M.; Peterson, K. A.; Ramachandran, B. J. Chem. Phys. 2003, 119, 9601
24. Ramachandran, B.; Peterson, K. A. J. Chem. Phys. 2003, 119, 9590
25. Gómez-Carrasco, S.; Aguado, A.; Paniagua, M.; Roncero, O. J. Chem. Phys. 2006, 125, 164321
26. Bradforth, S.; Arnold, D.; Metz, R. B.; Weaver, A.; Neumark, D. J. Phys. Chem. 1991, 95, 8066
27. Bradforth, S. E. Ph.D. Thesis, University California, Berkeley, 1992.
28. Neumark, D. M. Phys. Chem. Chem. Phys. 2005, 7, 433
29. Deyerl, H.-J.; Continetti, R. E. Phys. Chem. Chem. Phys. 2005, 7, 855
30. Continetti, R. E. Private communication, 2005.
31. Dixon, R. N.; Tachikawa, H. Mol. Phys. 1999, 97, 195
32. Gómez-Carrasco, S.; González-Sánchez, L.; Aguado, A.; Roncero, O.; Alvarin̄o, J. M.; Hernández, M. L.; Paniagua, M. J. Chem. Phys. 2004, 121, 4605
33. Gómez-Carrasco, S.; Roncero, O.; González-Sánchez, L.; Hernández, M. L.; Alvarin̄o, J. M.; Paniagua, M.; Aguado, A. J. Chem. Phys. 2005, 123, 114310
34. González-Sánchez, L.; Gómez-Carrasco, S.; Aguado, A.; Paniagua, M.; Hernández, M. L.; Alvarin̄o, J. M.; Roncero, O. J. Chem. Phys. 2004, 121, 9865
35. Gomez-Carrasco, S.; Hernández, M.; Alvarin̄o, J. Chem. Phys. Lett. 2007, 435, 188
36. Sloan, J. J.; Watson, D. G.; Williamson, J. M.; Wright, S. J. Chem. Phys. 1981, 75, 1190
37. Walter, C. D.; Wagner, H. G. Ber. Bunsen-Ges. Phys. Chem. 1983, 87, 403
38. Gómez-Carrasco, S.; González-Sánchez, L.; Aguado, A.; Paniagua, M.; Roncero, O.; Hernández, M. L.; Alvarin̄o, J. M. Chem. Phys. Lett. 2004, 383, 25
39. Gogtas, F. J. Comput. Chem. 2008, 29, 1889
40. Chu, T. S.; Zhang, H.; Yuan, S.; Fu, A.; Si, H.; Tian, F.; Duan, Y. J. Phys. Chem. A 2009, 113, 3470
41. Zhao, J.; Xu, Y.; Yue, D.; Meng, Q. Chem. Phys. Lett. 2009, 471, 160
42. Meng, Q.; Zhao, J.; Xu, Y.; Yue, D. Chem. Phys. 2009, 362, 65
43. Aguado, A.; Paniagua, M.; Lara, M.; Roncero, O. J. Chem. Phys. 1997, 107, 10085
44. Lara, M.; Aguado, A.; Roncero, O.; Paniagua, M. J. Chem. Phys. 1998, 109, 9391
45. González-Lezana, T.; Aguado, A.; Paniagua, M.; Roncero, O. J. Chem. Phys. 2005, 123, 194309
46. Gómez-Carrasco, S.; Roncero, O. J. Chem. Phys. 2006, 125 054102
47. Zanchet, A.; Roncero, O.; González-Lezana, T.; Rodrguez-López, A.; Aguado, A.; Sanz-Sanz, C.; Gómez-Carrasco, S. J. Phys. Chem. A 2009, 113, 14488
48. Bowman, J. M. Adv. Chem. Phys. 1985, 61, 115
49. http://www.iff.csic.es/fama/personas/octavio/metodos programas/PES/PES. html, 2010.
50. Rebentrost, F.; Lester, W. A., Jr. J. Chem. Phys. 1976, 64, 3879
51. Schatz, G. C. J. Phys. Chem. 1995, 99, 7522
52. Alexander, M. H.; Werner, H.-J.; Manolopoulos, D. E. J. Chem. Phys. 1998, 109, 5710
53. Whiteley, T. W. J.; Dobbyn, A. J.; Connor, J.; Schatz, G. C. Phys. Chem. Chem. Phys. 2000, 2, 549
54. Boggio-Pasqua, M.; Voronon, A. I.; Halvick, P.; Rayez, J.-C. Phys. Chem. Chem. Phys. 2000, 2, 1693
55. Zanchet, A.; Halvick, P.; Rayez, J.-C.; Bussery-Honvault, B.; Honvault, P. J. Chem. Phys. 2007, 126, 184308
56. Zanchet, A.; Halvick, P.; Bussery-Honvault, B.; Honvault, P. J. Chem. Phys. 2008, 128, 204301
57. Bussery-Honvault, B.; Dayou, F.; Zanchet, A. J. Chem. Phys. 2008, 129, 234302
58. MOLPRO is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles and with contributions from and J. Almlöf and R. D. Amos and A. Berning and M. J. O. Deegan and F. Eckert and S. T. Elbert and C. Hampel and R. Lindh and W. Meyer and A. Nicklass and K. Peterson and R. Pitzer and A. J. Stone and P. R. Taylor and M. E. Mura and P. Pulay and M. Schütz and H. Stoll and T. Thorsteinsson and D. L. Cooper, version 2006.
59. Garton, D. J.; Minton, T. K.; Maiti, B.; Troya, D.; Schatz, G. C. J. Chem. Phys. 2003, 118, 1585
60. Brunsvold, A. L.;, J.; Zhang, H. P. U.; Minton, T. K.; Camden, J. P.; Paci, J. T.; Schatz, G. C. J. Phys. Chem. A 2007, 111, 10907
61. Brunsvold, A. L.; Upadhyaya, H. P.; Zhang, J.; Cooper, R.; Minton, T. K.; Braunstein, M.; Duff, J. W. J. Phys. Chem. A 2008, 112, 2192
62. Garton, D. J.; Minton, T. K.; Hu, W.; Schatz, G. C. J. Phys. Chem. A 2009, 113, 4722