Ab initio theoretical studies on photodissociation of HNCO upon S1(1A″)←S0(1A′) excitation: The role of internal conversion and intersystem crossing

Journal of Chemical Physics

Volumn 111, Issue 11, 1999, Pages 5004-5016

  Kaledin, Alexey L ^a   Cui, Qiang ^a   Heaven, Michael C ^a   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001129745     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479758     Document Type: Article

References (59)

1. R. N. Dixon and G. H. Kirby, Trans. Faraday Soc. 64, 2002 (1968).
2. S. S. Brown, R. B. Metz, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 105, 6293 (1996).
3. S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 105, 8103 (1996).
4. M. Zyrianov, Th. Droz-Georget, A. Sanov, and H. Reisler, J. Chem. Phys. 105, 8111 (1996).
5. A. Sanov, Th. Droz-Georget, M. Zyrianov, and H. Reisler, J. Chem. Phys. 106, 7013 (1997).
6. Th. Droz-Georget, M. Zyrianov, H. Reisler, and D. W. Chandler, Chem. Phys. Lett. 276, 316 (1997).
7. R. A. Brownsword, T. Laurent, R. K. Vatsa, H.-R. Volpp, and J. Wolfrum, Chem. Phys. Lett. 258, 164 (1996).
8. B. Bohn and F. Stuhl, J. Phys. Chem. 97, 4891 (1993).
9. J. Zhang, M. Dulligan, and C. Wittig, J. Phys. Chem. 99, 7446 (1995).
10. S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 102, 8440 (1995).
11. S. S. Brown, C. M. Cheatum, D. A. Fitzwater, and F. F. Crim, J. Chem. Phys. 105, 10911 (1996).
12. S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 106 5805 (1997).
13. R. A. Brownsword, T. Laurent, M. Hillenkamp, R. K. Vatsa, and H.-R. Volpp, J. Chem. Phys. 106, 9563 (1997).
14. S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 107, 8985 (1997).
15. S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 107, 9764 (1997).
16. M. Zyrianov, Th. Droz-Georget, and H. Reisler, J. Chem. Phys. 110, 2059 (1999).
17. K. Uno, T. Hikida, A. Hiraya, and K. Shobatake, Chem. Phys. Lett. 166, 475 (1990).
18. R. A. Brownsword, T. Laurent, R. K. Vatsa, H.-R. Volpp, and J. Wolfram, Chem. Phys. Lett. 249, 162 (1996).
19. M. Kawasaki, Y. Sato, K. Sato, Y. Matsumi, and S. H. S. Wilson, Chem. Phys. Lett. 251, 67 (1996).
20. R. A. Brownsword, M. Hillenkamp, T. Laurent, R. K. Vatsa, and H.-R. Volpp, J. Chem. Phys. 106, 4436 (1997).
21. A. L. L. East, C. S. Johnson, and W. D. Allen, J. Chem. Phys. 98, 1299 (1993).
22. Th. Droz-Georget, M. Zyrianov, A. Sanov, and H. Reisler, Ber. Bunsenges. Phys. Chem. 101, 469 (1997).
23. M. Zyrianov, Th. Droz-Georget, and H. Reisler, J. Chem. Phys. 106, 7454 (1997).
24. A. Sanov, Th. Droz-Georget, M. Zyrianov, and H. Reisler, J. Chem. Phys. 106, 7013 (1997).
25. H. L. Berghout, S. S. Brown, R. Delgado, and F. F. Crim, J. Chem. Phys. 109, 2257 (1998).
26. A. A. Mebel, A. Luna, M. C. Lin, and K. Morokuma, J. Chem. Phys. 105, 6439 (1996).
27. W.-H. Fang, X.-Z. You, and Z. Yin, Chem. Phys. Lett. 238, 236 (1995).
28. A. L. L. East., Ph.D. thesis, Selected theoretical studies of vibrational anharmonicity and thermochemistry, Stanford, 1994.
29. J. E. Stevens, Q. Cui, and K. Morokuma, J. Chem. Phys. 108, 1452 (1998).
30. J.-J. Klossika, H. Flöthmann, C. Beck, R. Schinke, and K. Yamashita, Chem. Phys. Lett. 276, 325 (1997).
31. L. Berghout and F. F. Crim (private communication).
32. T. H. Dunning, Jr., J. Chem. Phys. 53, 2823 (1970); 55, 3958 (1971).
33. T. H. Dunning, Jr., J. Chem. Phys. 53, 2823 (1970); 55, 3958 (1971).
34. Diffuse exponents were taken from Gaussian94 library of basis sets, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Motgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortis, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
35. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985); H.-J. Werner and W. Meyer, J. Chem. Phys. 74, 5794 (1981).
36. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985); H.-J. Werner and W. Meyer, J. Chem. Phys. 74, 5794 (1981).
37. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985); H.-J. Werner and W. Meyer, J. Chem. Phys. 74, 5794 (1981).
38. H.-J. Werner, Mol. Phys. 89, 645 (1996).
39. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1992).
40. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
41. K. Ishida, K. Morokuma, and A. Komornicki, J. Chem. Phys. 66, 2153 (1977).
42. MOLPRO 96.4, H.-J. Werner and P. J. Knowles, University of Birmingham, U.K., 1998.
43. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
44. J. Gauss, W. J. Lauderdale, J. F. Stanton, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 182, 207 (1991).
45. M. Zyrianov, Th. Droz-Georget, and H. Reisler, J. Chem. Phys. 110, 2059 (1999).
46. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
47. K. Yokayama, S.-Y. Takane, and T. Fueno, Bull. Chem. Soc. Jpn. 64, 2230 (1991).
48. M. L. Lin, Y. He, and C. F. Melius, Int. J. Chem. Kinet. 24, 1103 (1992).
49. D. R. Yarkony, J. Phys. Chem. 100, 18 612 (1996); D. R. Yarkony, Rev. Mod. Phys. 68, 985 (1996).
50. D. R. Yarkony, J. Phys. Chem. 100, 18 612 (1996); D. R. Yarkony, Rev. Mod. Phys. 68, 985 (1996).
51. B. A. Hess, C. M. Marian, and S. D. Peyerimhoff, in Modem Electronic Structure Theory I, edited by D. R. Yarkony (Uto-Print, Singapore, 1995); M. Peric, B. Engels, and S. D. Peyerimhoff, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic, Netherlands, 1995).
52. B. A. Hess, C. M. Marian, and S. D. Peyerimhoff, in Modem Electronic Structure Theory I, edited by D. R. Yarkony (Uto-Print, Singapore, 1995); M. Peric, B. Engels, and S. D. Peyerimhoff, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic, Netherlands, 1995).
53. S. Kato, R. L. Jaffe, A. Komornicki, and K. Morokuma, J. Chem. Phys. 78, 4567 (1983).
54. K. Dunn and K. Morokuma, J. Chem. Phys. 102, 4904 (1995); Q. Cui, K. Morokuma, and J. F. Stanton, Chem. Phys. Lett. 263, 46 (1996).
55. K. Dunn and K. Morokuma, J. Chem. Phys. 102, 4904 (1995); Q. Cui, K. Morokuma, and J. F. Stanton, Chem. Phys. Lett. 263, 46 (1996).
56. M. Zyrianov, A. Sazonov, R. A. Beaudet, and H. Reisler (private communication).
57. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
58. P. Misra, C. W. Mathews, and D. A. Ramsay, J. Mol. Spectrosc. 130, 419 (1988).
59. K. Yamada, J. Mol. Spectrosc. 79, 323 (1980).