Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings?

Journal of Physical Chemistry A

Volumn 104, Issue 2, 2000, Pages 217-232

  Hack, Michael D ^a   Jasper, Ahren W ^a   Volobuev, Yuri L ^a   Schwenke, David W ^b   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

^b NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000264354     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp993353x     Document Type: Article

References (46)

1. Herzberg, G. Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules; Van Nostrand Reinhold: New York, 1966; Chapter 4.
2. Jortner, L.; Rice, S.; Hochstrasser, R. M. Adv. Photochem. 1969, 7, 149.
3. Yardley, J. T. Introduction to Molecular Energy Transfer, Academic Press: New York, 1980; Chapter 9.
4. Simons, J. Energetic Principles of Chemical Reactions; Jones and Bartlett: Boston, 1983; Chapter 6.
5. Turro, N. J. Modern Molecular Photochemistry; University Science Books: Mill Valley, CA, 1991; Chapter 6.
6. Teller, E. J. Phys. Chem. 1937, 41, 109.
7. See, e.g.: Zimmerman, H. E. J. Phys. Chem. A 1998, 102, 5616 and references 2b and 22-24 therein.
8. Klessinger, M.; Michl, J. Excited States and Photochemistry of Organic Molecules; VCH: New York, 1995; Chapter 4.
9. Halvick, P.; Truhlar, D. G. J. Chem. Phys. 1992, 96, 2895. Schwenke, D. W.; Mielke, S. L.; Tawa, G. J.; Friedman, R. S.; Halvick, P.; Truhlar, D. G. Chem. Phys. Lett. 1993, 203, 565.
10. Halvick, P.; Truhlar, D. G. J. Chem. Phys. 1992, 96, 2895. Schwenke, D. W.; Mielke, S. L.; Tawa, G. J.; Friedman, R. S.; Halvick, P.; Truhlar, D. G. Chem. Phys. Lett. 1993, 203, 565.
11. Hack, M. D.; Truhlar, D. G. J. Chem. Phys. 1999, 110, 4315.
12. Tully, J. C. J. Chem. Phys. 1990, 93, 1061.
13. Meyer, H.-D.; Miller, W. H. J. Chem. Phys. 1979, 70, 3214. García-Vela, A.; Gerber, R. B.; Imre, D. G. J. Chem. Phys. 1992, 97, 7242.
14. Meyer, H.-D.; Miller, W. H. J. Chem. Phys. 1979, 70, 3214. García-Vela, A.; Gerber, R. B.; Imre, D. G. J. Chem. Phys. 1992, 97, 7242.
15. Topaler, M. S.; Allison, T. C.; Schwenke, D. W.; Truhlar, D. G. J. Chem. Phys. 1998, 109, 3321; 1999, 110, 687(E). See also earlier results for these systems reported in: Topaler, M. S.; Hack, M. D.; Allison, T. C.; Liu, Y.-P.; Mielke, S. L.; Schwenke, D. W.; Truhlar, D. G. J. Chem. Phys. 1997, 106, 8699. Topaler, M. S.; Allison, T. C.; Schwenke, D. W.; Truhlar, D. G. J. Phys. Chem. 1998, 102, 1666.
16. Topaler, M. S.; Allison, T. C.; Schwenke, D. W.; Truhlar, D. G. J. Chem. Phys. 1998, 109, 3321; 1999, 110, 687(E). See also earlier results for these systems reported in: Topaler, M. S.; Hack, M. D.; Allison, T. C.; Liu, Y.-P.; Mielke, S. L.; Schwenke, D. W.; Truhlar, D. G. J. Chem. Phys. 1997, 106, 8699. Topaler, M. S.; Allison, T. C.; Schwenke, D. W.; Truhlar, D. G. J. Phys. Chem. 1998, 102, 1666.
17. Topaler, M. S.; Allison, T. C.; Schwenke, D. W.; Truhlar, D. G. J. Chem. Phys. 1998, 109, 3321; 1999, 110, 687(E). See also earlier results for these systems reported in: Topaler, M. S.; Hack, M. D.; Allison, T. C.; Liu, Y.-P.; Mielke, S. L.; Schwenke, D. W.; Truhlar, D. G. J. Chem. Phys. 1997, 106, 8699. Topaler, M. S.; Allison, T. C.; Schwenke, D. W.; Truhlar, D. G. J. Phys. Chem. 1998, 102, 1666.
18. Topaler, M. S.; Allison, T. C.; Schwenke, D. W.; Truhlar, D. G. J. Chem. Phys. 1998, 109, 3321; 1999, 110, 687(E). See also earlier results for these systems reported in: Topaler, M. S.; Hack, M. D.; Allison, T. C.; Liu, Y.-P.; Mielke, S. L.; Schwenke, D. W.; Truhlar, D. G. J. Chem. Phys. 1997, 106, 8699. Topaler, M. S.; Allison, T. C.; Schwenke, D. W.; Truhlar, D. G. J. Phys. Chem. 1998, 102, 1666.
19. Volobuev, Y. L.; Hack, M. D.; Schwenke, D. W.; Truhlar, D. G. J. Phys. Chem. A 1999, 103, 6225.
20. Zeiri, Y.; Katz, G.; Kosloff, R.; Topaler, M. S.; Truhlar, D. G.; Polanyi, J. C. Chem. Phys. Lett. 1999, 300, 523.
21. Hack, M. D.; Jasper, A. W.; Volobuev, Y. L.; Schwenke, D. W.; Truhlar, D. G. J. Phys. Chem. A 1999, 103, 6309.
22. Müller, U.; Stock, G. J. Chem. Phys. 1997, 107, 6230.
23. Tachikawa, H.; Hamabayashi, T.; Yoshida, H. J. Phys. Chem. 1995, 99, 16630.
24. Tully, J. C. In Modern Theoretical Chemistry, Part B; Miller, W. H., Ed.; Plenum Press: New York, 1976.; pp 217-267.
25. Sholl, D. S.; Tully, J. C. J. Chem. Phys. 1998, 109, 7702.
26. Mead, C. A.; Truhlar, D. G. J. Chem. Phys. 1982, 77, 6090.
27. Tawa, G. J.; Mielke, S. L.; Truhlar, D. G.; Schwenke, D. W. J. Chem. Phys. 1994, 100, 5751.
28. Tawa, G. J.; Mielke, S. L.; Truhlar, D. G.; Schwenke, D. W. In Advances in Molecular Vibrations and Collisional Dynamics; Bowman, J. M., Ed.; JAI: Greenwich, CT, 1994; Vol 2B, pp 45-116.
29. Mielke, S. L.; Tawa, G. J.; Truhlar, D. G.; Schwenke, D. W. Int. J. Quantum Chem., Symp. 1993, 27, 621.
30. Simons, J. ACS Symp. Ser. 1984, 263, 3. Mielke, S. L.; Tawa, G. J.; Truhlar, D. G.; Schwenke, D. W. J. Am. Chem. Soc. 1993, 115, 6436.
31. Simons, J. ACS Symp. Ser. 1984, 263, 3. Mielke, S. L.; Tawa, G. J.; Truhlar, D. G.; Schwenke, D. W. J. Am. Chem. Soc. 1993, 115, 6436.
32. Schwenke, D. W. Comput. Phys. Commun. 1992, 70, 1.
33. Porter, R. N.; Karplus, M.; Sharma, R. D. J. Chem. Phys. 1965, 43, 3259.
34. Truhlar, D. G.; Muckerman, J. T. In Atom-Molecule Collision Theory; Bernstein, R. B., Ed.; Plenum: New York, 1979; pp 506-566.
35. Miller, W. H.; McCurdy, C. W. J. Chem. Phys. 1978, 69, 5163.
36. Preston, R. K.; Tully, J. C. J. Chem. Phys. 1971, 54, 4297.
37. Truhlar, D. G.; Duff, J. W.; Biais, N. C.; Tully, J. C.; Garrett, B. C. J. Chem. Phys. 1982, 77, 764.
38. Biais, N. C.; Truhlar, D. G. J. Chem. Phys. 1983, 79, 1334.
39. Biais, N. C.; Truhlar, D. G.; Mead, C. A. J. Chem. Phys. 1988, 89, 6204.
40. Gordon, R. G. J. Chem. Phys. 1966, 44, 3083.
41. Blais, N. C.; Truhlar, D. G. J. Chem. Phys. 1976, 65, 5335.
42. Truhlar, D. G. Int. J. Quantum Chem., Symp. 1976, 10, 239.
43. Truhlar, D. G.; Reid, B. P.; Zurawski, D. E.; Gray, J. C. J. Phys. Chem. 1981, 85, 786.
44. Bischof, C.; Carle, A. ADIFOR-version 2.0; Argonne National Laboratory and Rice University, 1998.
45. Tully, J. C. Faraday Discuss. Chem. Soc. 1998, 110, 407.
46. See, e.g., Cohen-Tannoudji, C.; Diu, B.; Laloë, F. Quantum Mechanics; John Wiley & Sons: New York, 1977; Vol. 2, Chapter 13, section C.