Use of a single trajectory to study product energy partitioning in unimolecular dissociation: Mass effects for halogenated alkanes

Journal of Chemical Physics

Volumn 124, Issue 6, 2006, Pages

  Sun, Lipeng ^a   Park, Kyoyeon ^b   Song, Kihyung ^b   Setser, Donald W ^c   Hase, William L ^d  

^a NORTHWESTERN UNIVERSITY   (United States)

^b Korea National University of Education   (South Korea)

^c KANSAS STATE UNIVERSITY   (United States)

^d TEXAS TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

POLYATOMIC PRODUCTS; POLYATOMIC VIBRATION;

COMPUTER SIMULATION; HALOGENATION; MATHEMATICAL MODELS;

DISSOCIATION;

EID: 32644457993     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2166236     Document Type: Article

References (43)

1. J. M. Parson and Y. T. Lee, J. Chem. Phys. 56, 4658 (1972).
2. R. A. Marcus, J. Chem. Phys. 62, 1372 (1975).
3. M. Quack and J. Troe, Ber. Bunsenges. Phys. Chem. 79, 470 (1975).
4. W. L. Hase and K. C. Bhalla, J. Chem. Phys. 75, 2807 (1981).
5. T. Baer and W. L. Hase, Unimolecular Reaction Dynamics: Theory and Experiments (Oxford, New York, 1996).
6. W. J. Chesnavich and M. T. Bowers, in Gas Phase Ion Chemistry, edited by, M. T. Bowers, (Academic, New York, 1979), Vol. 1, p. 119.
7. S. J. Klippenstein and R. A. Marcus, J. Chem. Phys. 91, 2280 (1989).
8. T. Baer and W. L. Hase, Unimolecular Reaction Dynamics: Theory and Experiments (Ref.), p. 360.
9. W. L. Hase, D. G. Buckowski, and K. N. Swamy, J. Phys. Chem. 87, 2754 (1983).
10. W. H. Miller, W. L. Hase, and C. L. Darling, J. Chem. Phys. 91, 2863 (1989).
11. D. -H. Lu and W. L. Hase, J. Chem. Phys. 89, 6723 (1988).
12. W. L. Hase and D. G. Buckowski, J. Comput. Chem. 3, 335 (1982).
13. D. L. Bunker and W. L. Hase, J. Chem. Phys. 59, 4621 (1973).
14. C. Doubleday, K. Bolton, G. H. Peslherbe, and W. L. Hase, J. Am. Chem. Soc. 118, 9922 (1996).
15. I. S. Y. Wang and M. Karplus, J. Am. Chem. Soc. 95, 8160 (1973).
16. C. Leforestier, J. Chem. Phys. 68, 4406 (1978).
17. K. Bolton, W. L. Hase, and G. H. Peslherbe, in Modern Methods for Multidimensional Dynamics Computations in Chemistry, edited by, D. L. Thompson, (World Scientific, London, 1998), p. 143; L. Sun and W. L. Hase, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, R. Larter, and T. R. Cundari (Wiley, Hoboken, NJ, 2003), Vol. 19; W. L. Hase, K. Song, and M. S. Gordon, Comput. Sci. Eng. 5, 36 (2003).
18. K. Bolton, W. L. Hase, and G. H. Peslherbe, in Modern Methods for Multidimensional Dynamics Computations in Chemistry, edited by, D. L. Thompson, (World Scientific, London, 1998), p. 143; L. Sun and W. L. Hase, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, R. Larter, and T. R. Cundari (Wiley, Hoboken, NJ, 2003), Vol. 19; W. L. Hase, K. Song, and M. S. Gordon, Comput. Sci. Eng. 5, 36 (2003).
19. K. Bolton, W. L. Hase, and G. H. Peslherbe, in Modern Methods for Multidimensional Dynamics Computations in Chemistry, edited by, D. L. Thompson, (World Scientific, London, 1998), p. 143; L. Sun and W. L. Hase, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, R. Larter, and T. R. Cundari (Wiley, Hoboken, NJ, 2003), Vol. 19; W. L. Hase, K. Song, and M. S. Gordon, Comput. Sci. Eng. 5, 36 (2003).
20. A. Untch, R. Schinke, R. Cotting, and R. Huber, J. Chem. Phys. 99, 9553 (1993).
21. R. E. Wyatt, C. Iung, and C. Leforestier, J. Chem. Phys. 97, 3477 (1992).
22. L. Sun and W. L. Hase, J. Chem. Phys. 121, 8831 (2004).
23. C. R. Quick, Jr. and C. Wittig, J. Chem. Phys. 72, 1694 (1980).
24. E. Arunan, S. J. Wategaonkar, and D. W. Setser, J. Phys. Chem. 95, 1539 (1991).
25. E. Dong, D. W. Setser, W. L. Hase, and K. Song, J. Phys. Chem. A 110, 1484 (2006).
26. A. S. Sudbo, P. A. Schultz, Y. R. Shen, and Y. T. Lee, J. Chem. Phys. 69, 2312 (1978).
27. W. L. Hase, R. J. Duchovic, and X. Hu, VENUS96: A General Chemical Dynamics Computer Program, Quantum Chemistry Program Exchange (QCPE) Bulletin 16, 671 (1996).
28. M. J. Frisch, G. W. Trucks, and H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
29. G. H. Peslherbe, H. Wang, and W. L. Hase, in Monte Carlo Methods in Chemical Physics, Advances in Chemical Physics Vol. 105, edited by, D. M. Ferguson, J. I. Siepmann, and, D. G. Truhlar, (Wiley, New York, 1999), pp. 171-202.
30. L. Bonnet and J. C. Rayez, Chem. Phys. Lett. 277, 183 (1997).
31. L. Bañares, F. J. Aoiz, P. Honvault, B. Bussery-Honvault, and J. -M. Launay, J. Chem. Phys. 118, 565 (2003).
32. T. Xie, J. Bowman, J. W. Duff, M. Braunstein, and B. Ramachandran, J. Chem. Phys. 122, 014301 (2005).
33. A. L. Kaledin and W. H. Miller, J. Chem. Phys. 118, 7174 (2003).
34. A. L. Kaledin and W. H. Miller, J. Chem. Phys. 119, 3078 (2004).
35. D. J. Mann and W. L. Hase, J. Am. Chem. Soc. 124, 3208 (2002).
36. L. Sun, K. Song, and W. L. Hase, Science 296, 875 (2002).
37. M. J. Berry, J. Chem. Phys. 61, 3114 (1974).
38. D. J. Zvijac and J. C. Light, Chem. Phys. 21, 411 (1977).
39. G. C. Schatz and J. Ross, J. Chem. Phys. 66, 1021 (1977).
40. T. Baer and W. L. Hase, Unimolecular Reaction Dynamics: Theory and Experiments (Ref.), p. 259.
41. J. C. Polanyi, Angew. Chem., Int. Ed. Engl. 26, 952 (1987).
42. M. Broida and A. Persky, Chem. Phys. 133, 405 (1989).
43. R. Schinke, Photodissociation Dynamics (Cambridge, New York, 1993), p. 124.