The effect of spin-orbit coupling on fast neutral chemical reaction O( 3P)+CH3→CH3O

Journal of Chemical Physics

Volumn 120, Issue 22, 2004, Pages 10395-10403

  Yagi, Kiyoshi ^a   Takayanagi, Toshiyuki ^b   Taketsugu, Tetsuya ^c   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b JAPAN ATOMIC ENERGY AGENCY   (Japan)

^c OCHANOMIZU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; PHASE TRANSITIONS; POTENTIAL ENERGY; QUANTUM THEORY; RATE CONSTANTS;

ELECTRONIC STATES; NONADIABATIC TRANSITIONS; QUANTUM CALCULATIONS; SPIN ORBIT COUPLING;

CHEMICAL REACTIONS;

EID: 2942677236     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1737732     Document Type: Article

References (48)

1. D. C. Clary, Annu. Rev. Phys. Chem. 41, 61 (1990).
2. E. I. Dashevskaya, A. I. Maergoiz, J. Troe, I. Litvin, and E. E. Nikitin, J. Chem. Phys. 118, 7313 (2003).
3. Unimolecular and Bimolecular Ion-Molecule Reaction Dynamics, edited by C.-Y. Ng, T. Baer, and I. Powis (Wiley, New York, 1992).
4. M. M. Graff and A. F. Wagner, J. Chem. Phys. 92, 2423 (1990); Chem. Phys. Lett. 174, 287 (1990).
5. M. M. Graff and A. F. Wagner, J. Chem. Phys. 92, 2423 (1990); Chem. Phys. Lett. 174, 287 (1990).
6. G. C. Schatz, A. Papaioannou, L. A. Pederson, L. B. Harding, T. Hollebeek, T. S. Ho, and H. Rabitz, J. Chem. Phys. 107, 2340 (1997).
7. J. Brandão and C. M. A. Rio, Chem. Phys. Lett. 377, 523 (2003).
8. F. Dayou and A. Spielfiedel, J. Chem. Phys. 119, 4237 (2003).
9. K. Drukker and G. C. Schatz, J. Chem. Phys. 111, 2451 (1999).
10. M. Tashiro and R. Schinke, J. Chem. Phys. 119, 10186 (2003).
11. S.-H. Lee, L.-H. Lai, K. Liu, and H. Chang, J. Chem. Phys. 110, 8229 (1999).
12. S.-H. Lee and K. J. Liu, J. Chem. Phys. 111, 6253 (1999).
13. F. Dong, S.-H. Lee, and K. J. Liu, J. Chem. Phys. 115, 1197 (2001).
14. K. Liu, Annu. Rev. Phys. Chem. 52, 139 (2001).
15. M. H. Alexander, H.-J. Werner, and D. E. Manolopoulos, J. Chem. Phys. 109, 5710 (1998).
16. M. H. Alexander, D. E. Manolopoulos, and H.-J. Werner, J. Chem. Phys. 113, 11084 (2000).
17. M. H. Alexander, G. Capecchi, and H.-J. Werner, Science 296, 715 (2002).
18. N. Balucani, D. Skouteris, L. Cartechini, G. Capozza, E. Segoloni, P. Casavecchia, M. H. Alexander, G. Capecchi, and H.-J. Werner, Phys. Rev. Lett. 91, 013201 (2003).
19. T. Takayanagi and Y. Kurosaki, J. Chem. Phys. 113, 7158 (2000).
20. T. W. J. Whiteley, A. J. Dobbyn, J. N. L. Connor, and G. C. Schatz, Phys. Chem. Chem. Phys. 2, 549 (2000).
21. G. C. Schatz, M. Hankel, T. W. J. Whiteley, and J. N. L. Connor, J. Phys. Chem. A 107, 7289 (2003).
22. T. Takayanagi, Y. Kurosaki, and A. Ichihara, J. Chem. Phys. 112, 2615 (2000).
23. T. Takayanagi, J. Chem. Phys. 116, 2439 (2002).
24. C. Fockenberg, G. E. Hall, J. M. Preses, T. J. Sears, and J. T. Muckerman, J. Phys. Chem. A 103, 5722 (1999).
25. C. Fockenberg and J. M. Preses, J. Phys. Chem. A 106, 2924 (2002).
26. N. Washida and K. D. Bayes, Int. J. Chem. Kinet. 8, 777 (1976).
27. N. Washida, J. Chem. Phys. 73, 1665 (1980).
28. I. R. Slagle, D. Zynski, and D. J. Gutman, J. Phys. Chem. 91, 4375 (1987).
29. K. P. Lim and J. V. Michael, J. Chem. Phys. 98, 3919 (1993).
30. P. W. Seakins and S. R. Leone, J. Phys. Chem. 96, 4478 (1992).
31. F. Huarte-Larraňaga, X. Gimenez, A. Aguilar, and M. Baer, Chem. Phys. Lett. 291, 346 (1998).
32. F. Huarte-Larraňaga, X. Gimenez, J. M. Lucas, and A. Aguilar, J. Chem. Phys. 109, 5761 (1998).
33. F. Huarte-Larraňaga, X. Gimenez, J. M. Lucas, and A. Aguilar, J. Chem. Phys. 111, 1979 (1999).
34. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
35. P. J. Knowles and H.-J. Werner, Chem. Phys, Lett. 145, 514 (1988).
36. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
37. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
38. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys, 80, 3265 (1984).
39. MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2002.1, R. D. Amos, A. Bernhardsson, A. Berning et al.
40. B. O. Roos, in Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry, II, edited by K. P. Lawley (Wiley, Chichester, 1987).
41. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran 77: The Art of Scientific Computing (Cambridge University Press, Cambridge, 1997).
42. R. F. Bacher and S. Goudsmit, Atomic Energy States (McGraw-Hill, New York, 1932).
43. T. P. Marcy, R. R. Diaz, D. Heard, S. R. Leone, L. B. Harding, and S. J. Klippenstein, J. Phys. Chem. A 105, 8361 (2001).
44. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
45. J. C. Light and R. B. Walker, J. Chem. Phys. 65, 4272 (1976).
46. E. B. Stechel, R. B. Walker, and J. C. Light, J. Chem. Phys. 69, 3518 (1978).
47. G. Nyman and H.-G. Yu, Rep. Prog. Phys. 63, 1001 (2000).
48. R. Kosloff, J. Phys. Chem. 92, 2087 (1988).