Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation

Journal of Chemical Physics

Volumn 119, Issue 13, 2003, Pages 6524-6538

  Zhang, Peng ^a   Irle, Stephan ^a   Morokuma, Keiji ^a   Tschumper, Gregory S ^b  

^a EMORY UNIVERSITY   (United States)

^b UNIVERSITY OF MISSISSIPPI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GEOMETRY; GROUND STATE; OPTIMIZATION; PHOTODISSOCIATION; POTENTIAL ENERGY;

SPIN-ORBIT COUPLING;

FREE RADICALS;

EID: 0142116229     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1604378     Document Type: Article

References (32)

1. 1 O. Shimamura, Topics in Stereochemistry (Wiley, New York, 1969).
2. D. L. Baulch, C. J. Cobos, and R. A. Cox, J. Phys. Chem. 21, 411 (1992).
3. W. G. Mallard, F. Westley, J. T. Herron, R. F. Hampson, and D. H. Frizzell, NIST chemical Kinetics Data Base, Version 6.0 (National Institute of Science and Technology, Gaithersburg, MD, 1994).
4. P. Romani, Icarus 122, 233 (1996).
5. R. A. Shepherd, T. T. Doyle, and W. R. M. Graham, J. Chem. Phys. 89, 2738 (1988).
6. H. Kanamori, Y. Endo, and E. Hirota, J. Chem. Phys. 92, 197 (1990).
7. A. Fahr, P. Hassanzadeh, and D. B. Atkinson, Chem. Phys. 43, 236 (1998).
8. H. E. Hunziker, H. Kneppe, A. D. Mclean, P. Siegbahn, and H. R. Wendt, Can. J. Chem. 61, 993 (1983).
9. C. D. Pibel, A. Mcllroy, C. A. Taatjes, S. Alfred, K. Patrick, and J. B. Halpern, J. Chem. Phys. 110, 1841 (1999).
10. M. Shahu, C. H. Yang, C. D. Pibel, A. Mcllroy, C. A. Taatjes, and J. B. Halpern, J. Chem. Phys. 116, 8343 (2002).
11. M. Ahmed, D. S. Peterka, and A. G. Suits, J. Chem. Phys. 110, 4248 (1999).
12. K. Xu and J. Zhang, J. Chem. Phys. 111, 3783 (1999).
13. A. Sevin, H. T. Yu, and E. M. Evleth, J. Mol. Struct. 104, 163 (1983).
14. L. B. Harding, A. F. Wagner, J. M. Bowman, G. C. Schatz, and K. Christoffel, J. Phys. Chem. 86, 4321 (1982).
15. A. H. H. Chang, D. W. Hwang, X. M. Yang, A. M. Mebel, S. H. Lin, and Y. T. Lee, J. Chem. Phys. 110, 10810 (1999).
16. J. H. Wang, H. C. Chang, and Y. T. Chen, Chem. Phys. 206, 43 (1996).
17. K. A. Peterson and J. T. H. Dunning, J. Chem. Phys. 106, 4119 (1997).
18. M. N. Paddon-Row and J. A. Pople, J. Phys. Chem. 89, 2768 (1985).
19. M. Dupuis and J. J. Wendoloski, J. Chem. Phys. 80, 5696 (1984).
20. A. M. Mebel, Y. T. Chen, and S. H. Lin, Chem. Phys. Lett. 275, 19 (1997).
21. P. Zhang and K. Morokuma, Chem. Phys. Lett. 367, 482 (2003).
22. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
23. H. J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
24. D. G. Fedorov and M. S. Gordon, J. Chem. Phys. 112, 5611 (2000).
25. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos, A. Bernhardsson, A. Berning et al.
26. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
27. N. Koga and K. Morokuma, Chem. Phys. Lett. 119, 371 (1985).
28. Q. Cui, K. Morokuma, and J. F. Stanton, Chem. Phys. Lett. 263, 46 (1996).
29. K. M. Ervin, S. Gronert, and S. E. Barlow, J. Am. Chem. Soc. 112, 5750 (1990).
30. D. R. Yarkony, Rev. Mod. Phys. 68, 985 (1996).
31. D. R. Yarkony, J. Phys. Chem. A 2001, 6277 (2001).
32. D. R. Yarkony, Acc. Chem. Res. 31, 511 (1998).