Incorporation of non-steady-state unimolecular and chemically activated kinetics into complex kinetic schemes. 1. Isothermal kinetics at constant pressure

Journal of Physical Chemistry A

Volumn 103, Issue 20, 1999, Pages 3944-3954

  Knyazev, Vadim D ^a   Tsang, Wing ^b  

^a CATHOLIC UNIVERSITY OF AMERICA   (United States)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000995991     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp984423n     Document Type: Article

References (31)

1. Schranz, H. W.; Nordholm, S. Chem. Phys. 1984, 87, 163.
2. Bernshtein, V.; Oref, I. J. Phys. Chem. 1993, 97, 6830.
3. Kiefer, J. H.; Kumaran, S. S.; Sundaram, S. J. Chem. Phys. 1993, 99, 3531.
4. Barker, J. R.; King, K. D. J. Chem. Phys. 1995, 103, 4953.
5. Tsang, W.; Bedanov, V.; Zachariah, M. R. J. Phys. Chem. 1996, 100, 4011.
6. Kiefer, J. H. Symp. (Int.) Combust., Proc. 1998, 27, 113.
7. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. A 1998, 102, 1770.
8. Smith, S. C; McEwan, M. J.; Gilbert, R. G. J. Chem. Phys. 1989, 90, 4265.
9. Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recombination Reactions; Blackwell: Oxford, 1990.
10. Rabinovitch, B. S.; Diesen, R. W. J. Chem. Phys. 1959, 30, 735.
11. Arfken, G. B.; Weber, H. J. Mathematical Methods for Physicists, 4th ed.; Academic Press: San Diego, 1995.
12. Zwillinger, D. Handbook of Differential Equations; Academic Press: San Diego, 1998.
13. Pritchard, H. O. Quantum Theory of Unimolecular Reactions; Cambridge University Press: Cambridge, 1984.
14. Baer, T.; Hase, W. L. Unimolecular Reaction Dynamics; Oxford University Press: New York, 1996.
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision E.1; Gaussian, Inc.: Pittsburgh, PA, 1995.
16. Tsang, W.; Walker, J. A.; Manion, J. A. Symp. (Int.) Combust., Proc. 1998, 27, 135.
17. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. 1996, 700, 5318.
18. Rabinovitch, B. S.; Tardy, D. C. J. Chem. Phys. 1966, 45, 3720.
19. Wilkinson, J. H.; Reinsch, C. Linear Algebra; Springer: New York, 1971.
20. Bedanov, V. M.; Tsang, W.; Zachariah, M. R. J. Phys. Chem. 1995, 99, 11452.
21. (a) Knyazev, V. D. J. Phys. Chem. 1995, 99, 14738.
22. (b) Feng, Y.; Niiranen, J. T.; Bencsura, A.; Knyazev, V. D.; Gutman, D. J. Phys. Chem. 1993, 97, 871.
23. Baker, R. R.; Baldwin, R. R.; Fuller, A. R.; Walker, R. W. J. Chem. Soc., Faraday Trans. 1 1975, 71, 736.
24. Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, Th.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
25. Warnatz, J. In Combustion Chemistry; Gardiner, W, C., Jr., Ed.; Springer-Verlag: New York, 1984.
26. Knyazev, V. D.; Dubinsky, I. A.; Slagle, I. R.; Gutman, D. J. Phys. Chem. 1994, 98, 11099.
27. Kee, R. J.; Rupley, F. M.; Miller, J. A. CHEMKIN-2, a FORTRAN Chemical kinetics package for the analysis of gas-phase chemical kinetics; Code Package SAND89-8009, Sandia National Laboratories, 1989.
28. Fulle, D.; Dib, A.; Kiefer, J. H.; Zhang, Q.; Yao, J.; Kern, R. D. J. Phys. Chem. A 1998, 102, 7480.
29. Gardiner, W. C., Jr. In Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag: New York, 1984.
30. Crim, F. F. J. Phys. Chem. 1996, 100, 12725.
31. Robinson, P. J.; Holbrook, K. A. Unimolecular Reactions; Wiley-Interscience: New York, 1972.