A reaction class approach for modeling gas phase reaction rates

Physical Chemistry Chemical Physics

Volumn 1, Issue 6, 1999, Pages 1061-1065

  Truong, Thanh N ^a   Duncan, Wendell T ^a   Tirtowidjojo, Max ^a,b  

^a UNIVERSITY OF UTAH   (United States)

^b DOW CHEMICAL COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CALCULATION; CHEMICAL REACTION KINETICS; GAS; MODEL; REACTION ANALYSIS;

EID: 0033559434     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a808438f     Document Type: Article

References (33)

1. 1 K. K. Baldridge, M. S. Gordon, D. G. Truhlar and R. Steckler, J. Phys. Chem., 1989, 93, 5107.
2. 2 B. C. Garrett, M. L. Koszykowski, C. F. Melius and M. Page, J. Phys. Chem., 1990, 94, 7096.
3. 3 B. C. Garrett and C. F. Melius, in Theoretical and Computational Models for Organic Chemistry, ed. S. J. Formosinho, I. G. Csizmadia and L. G. Arnaut, Kluwer, Dordrecht, 1991, pp. 25-54.
4. 4 A. Gonzalez-Lafont, T. N. Truong and D. G. Truhlar, J. Chem. Phys., 1991, 95, 8875.
5. 5 W-P. Hu, Y-P. Liu and D. G. Truhlar, J. Chem. Soc., Faraday Trans., 1994, 90, 1715.
6. 6 Y-P. Liu, G. C. Lynch, T. N. Truong, D-h. Lu and D. G. Truhlar, J. Am. Chem. Soc., 1993, 115, 2408.
7. 7 Y-P. Liu, D-h. Lu, A. Gonzalez-Lafont, D. G. Truhlar and B. C. Garrett, J. Am. Chem. Soc., 1993, 115, 7806.
8. 8 K. A. Nguyen, I. Rossi and D. G. Truhlar, J. Chem. Phys., 1995, 103, 5522.
9. 9 D. G. Truhlar, in The Reaction Path in Chemistry: Current Approaches and Perspectives, ed. D. Heidrich, Kluwer Academic, 1995, p. 229.
10. 10 T. N. Truong, J. Chem. Phys., 1994, 100, 8014.
11. 11 T. N. Truong and W. T. Duncan, J. Chem. Phys., 1994, 101, 7408.
12. 12 T. N. Truong and T. J. Evans, J. Phys. Chem., 1994, 98, 9558.
13. 13 T. N. Truong, J. Chem. Phys., 1995, 102, 5335.
14. 14 R. Bell and T. N. Truong, J. Chem. Phys, 1994, 101, 10442.
15. 15 W. T. Duncan and T. N. Truong, J. Chem. Phys., 1995, 103, 9642.
16. 16 T. N. Truong, W. T. Duncan and R. L. Bell, in Chemical Applications of Density Functional Theory, ed. B. B. Laird, R. B. Ross and T. Ziegler, American Chemical Society, Washington DC, 1996, vol. 629, p. 85.
17. 17 J. C. Corchado, E. L. Coitino, Y-Y. Chuang, P. L. Fast and D. G. Truhlar, J. Phys. Chem. A, 1998, 102, 2424.
18. 18 B. C. Garrett and D. G. Truhlar, J. Chem. Phys., 1979, 70, 1593.
19. 19 D. G. Truhlar and B. C. Garrett, Acc. Chem. Res., 1980, 13, 440.
20. 20 D. G. Truhlar, A. D. Isaacson, R. T. Skodje and B. C. Garrett, J. Phys. Chem., 1982, 86, 2252.
21. 21 D. G. Truhlar and B. C. Garrett, Annu. Rev. Phys. Chem., 1984, 35, 159.
22. 22 D. G. Truhlar, A. D. Isaacson and B. C. Garrett, in Theory of Chemical Reaction Dynamics, ed. M. Baer, CRC Press, Boca Raton, FL, 1985, vol. 4, pp. 65-137.
23. 23 D. G. Truhlar and B. C. Garrett, J. Chim. Phys., 1987, 84, 365.
24. 24 S. C. Tucker and D. G. Truhlar, in New Theoretical Concepts for Understanding Organic Reactions, ed. J. Bertran and I. G. Csizmadia, Kluwer, Dordrecht, Netherlands, 1989, pp. 291-346.
25. 25 D-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y. P. Liu, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph and D. G. Truhlar, Comput. Phys. Commun., 1992, 71, 235.
26. 26 T. N. Truong and D. G. Truhlar, J. Chem. Phys., 1990, 93, 1761.
27. 27 T. N. Truong, J. Phys. Chem. B, 1997, 101, 2750.
28. 28 D. K. Maity, W. T. Duncan and T. N. Truong, J. Phys. Chem. A, 1999, in press.
29. 29 A. D. Becke, J. Chem. Phys., 1993, 98, 1372.
30. 30 C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
31. 31 C. Gonzalez and H. B. Schlegel, J. Phys. Chem., 1990, 94, 5523.
32. 32 W. T. Duncan, R. L. Bell and T. N. Truong, J. Comput. Chem., 1998, 19, 1039 (also: http://therate.hec/utah.edu).
33. 33 M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, B. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chan, 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. Gonzalez and J. A. Pople, GAUSSIAN94, B.1 edn., Gaussian, Inc., Pittsburgh, 1995.