Predissociation of HCN/DCN in two lowest-lying singlet excited states: Effect of Fermi resonances on spectra and dynamics

Journal of Physical Chemistry A

Volumn 106, Issue 43, 2002, Pages 10174-10183

  Xu, Dingguo ^a,b   Xie, Daiqian ^b,c   Guo, Hua ^a  

^a UNIVERSITY OF NEW MEXICO   (United States)

^b SICHUAN UNIVERSITY   (China)

^c NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; DISSOCIATION; ELECTRONIC STRUCTURE; GROUND STATE; ISOTOPES; POTENTIAL ENERGY; QUANTUM THEORY; RESONANCE;

FERMI RESONANCE; POTENTIAL ENERGY SURFACES (PES);

CYANIDES;

EID: 0037206724     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021442v     Document Type: Article

References (49)

1. Herzberg, G.; Innes, K.K. Can. J. Phys. 1957, 35, 842.
2. Schwenzer, G.M.; O'Neil, S.V.; Schaefer, H.F.; Baskin, C.P.; Bender, C.F. J. Chem. Phys. 1974, 60, 2787.
3. Vazquez, G.J.; Gouyet, H.-F. Chem. Phys. Lett. 1978, 57, 385.
4. Vazquez, G.J.; Gouyet, H.-F. Chem. Phys. Lett. 1979, 65, 515.
5. Peric, M.; Peyerimhoff, S.D.; Buenker, R.J. Can. J. Chem. 1977, 55, 3664.
6. Peric, M.; Dohmann, H.; Peyerimhoff, S.D.; Buenker, R.J. Z. Phys. 1987, D5, 65.
7. Peric, M.; Buenker, R.J.; Peyerimhoff, S.D. Mol. Phys. 1988, 64, 843.
8. Botschwina, P.; Horn, M.; Matuschewski, M.; Schick, E.; Sebald, P. J. Mol. Struct. (THEOCHEM) 1997, 400, 119.
9. Barbosa, E.S.; McCarroll, R.; Grozdanov, T.; Rosmus, P. Eur. Phys. J. 2000, D 10, 225.
10. Xu, D.; Xie, D.; Guo, H. J. Chem. Phys. 2002, 116, 10626.
11. Barbosa, E.S.; McCarroll, R.; Grozdanov, T.; Rosmus, P. Phys. Chem. Chem. Phys. 2000, 2, 3131.
12. Xu, D.; Xie, D.; Guo, H. Chem. Phys. Lett. 2001, 345, 517.
13. Bickel, G.A.; Innes, K.K. Can. J. Phys. 1984, 62, 1763.
14. Meenakshi, A.; Innes, K.K. J. Chem. Phys. 1986, 84, 6550.
15. Meenakshi, Innes, K.K.; Bickel, G.A. Mol. Phys. 1989, 68, 1179.
16. Hsu, Y.-C.; Smith, M.A.; Wallace, S.C. Chem. Phys. Lett. 1984, 111, 219.
17. Jonas, D.M.; Zhao, X.; Yamanouchi, K.; Green, P.G.; Adamson, G.W.; Field, R.W. J. Chem. Phys. 1990, 92, 3988.
18. Eng, R.; Carrington, T.; Dugan, C.H.; Filseth, S.V.; Sadowski, C.M. Chem. Phys. 1987, 113, 119.
19. Mele, A.; Okabe, H. J. Chem. Phys. 1969, 51, 4798.
20. West, G.A.; Berry, M.J. J. Chem. Phys. 1974, 61, 4700.
21. Lee, L.C. J. Chem. Phys. 1980, 72, 6414.
22. Bucher, C.R.; Lehmann, K.K. Chem. Phys. Lett. 1998, 294, 173.
23. Guo, J.; Eng, R.; Carrington, T.; Filseth, S.V. J. Chem. Phys. 2000, 112, 8904.
24. Li, S.; Li, G.; Guo, H. J. Chem. Phys. 2001, 115, 9637.
25. Tal-Ezer, H.; Kosloff, R. J. Chem. Phys. 1984, 81, 3967.
26. Huang, Y.; Zhu, W.; Kouri, D.; Hoffman, D.K. Chem. Phys. Lett. 1993, 214, 451.
27. Huang, Y.; Kouri, D.J.; Hoffman, D.K. Chem. Phys. Lett. 1994, 225, 37.
28. Zhn, W.; Huang, Y.; Kouri, D.J.; Chandler, C.; Hoffman, D.K. Chem. Phys. Lett. 1994, 217, 73.
29. Mandelshtam, V.A.; Taylor, H.S. J. Chem. Phys. 1995, 103, 2903.
30. Mandelshtam, V.A.; Taylor, H.S. J. Chem. Phys. 1995, 102, 7390.
31. Chen, R.; Guo, H. J. Chem. Phys. 1996, 105, 1311.
32. Chen, R.; Guo, H. J. Chem. Phys. 1996, 105, 3569.
33. Gray, S.K.; Balint-Kurti, G.G. J. Chem. Phys. 1998, 108, 950.
34. Chen, R.; Guo, H. Comput. Phys. Commun. 1999, 119, 19.
35. Heller, E.J. J. Chem. Phys. 1978, 68, 2066.
36. Guo, H. J. Chem. Phys. 1998, 108, 2466.
37. Tannor, D.J.; Weeks, D.E. J. Chem. Phys. 1993, 98, 3884.
38. Kouri, D.J.; Huang, Y.; Zhu, W.; Hoffman, D.K. J. Chem. Phys. 1994, 100, 3662.
39. Wall, M.R.; Neuhauser, D. J. Chem. Phys. 1995, 102, 8011.
40. Mandelshtam, V.A.; Taylor, H.S. J. Chem. Phys. 1997, 106, 5085.
41. Xie, D.; Chen, R.; Guo, H. J. Chem. Phys. 2000, 112, 5263.
42. Mandelshtam, V.A.; Carrington, T. Phys. Rev. 2002, E65, 028701.
43. MOLPRO is a package of ab initio programs written by H.-J. Werner and P.J. Knowles with contributions from R.D. Amos et al.
44. Werner, H.-J. Adv. Chem. Phys. 1987, LXIX, 1.
45. Dunning, T.H. J. Chem. Phys. 1989, 90, 1007.
46. Light, J.C.; Carrington, T. Adv. Chem. Phys. 2000, 114, 263.
47. Colbert, D.T.; Miller, W.H. J. Chem. Phys. 1992, 96, 1982.
48. Kellman, M.E. Annu. Rev. Phys. Chem. 1995, 46, 395-421.
49. Schinke, R. Photodissociation Dynamics; Cambridge University Press: Cambridge, U.K., 1993.