Ab initio analysis of the transition states on the lowest triplet H2O2 potential surface

Journal of Chemical Physics

Volumn 110, Issue 24, 1999, Pages 11918-11927

  Karkach, Sergei P ^a   Osherov, Vladimir I ^a  

^a RUSSIAN ACADEMY OF SCIENCES   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002644069     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479131     Document Type: Article

References (40)

1. B. Lewis and G. von Elbe, Combustion, Flames and Explosions of Gases (Academic, New York, 1961).
2. V. N. Kondratiev and E. E. Nikitin, Kinetics and Mechanism of Gas-Phase Reactions (Nauka, Moscow, 1974);
3. Chemical Processes in Gases (Nauka, Moscow, 1981).
4. N. A. Tonello, M. Sichel, and E. S. Oran, 15th ICDERS (University of Colorado Press, Boulder, Colorado, 1995), p. 51.
5. E. P. Dougherty and H. Rabitz, J. Chem. Phys. 72, 6571 (1980).
6. U. Maas and J. Warnatz, Combust. Flame 74, 53 (1988);
7. U. Maas and S. B. Pope, Combust. Flame ibid. 88, 239 (1992).
8. R. Blumenthal, K. Fieweger, K. H. Komp, G. Adomeit, and B. E. Gelfand, 20th Int. Symp. on Shock Tubes and Waves (1996) p. 935, and references therein.
9. A. Morita and S. Kato, J. Phys. Chem. 96, 1067 (1992), and references therein.
10. W. G. Mallard, F. Westley, J. T. Herron, and R. F. Hampson, NIST Chemical Kinetics Database Ver. 6.0., NIST Standard Reference Data, Gaithersburg, MD (1994).
11. GAUSSIAN 94, Revision C. 4, 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. Montgomery, K. Reghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, 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. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
12. J. A. Pople, B. T. Luke, M. J. Frisch, and J. S. Binkley, J. Phys. Chem. 89, 2198 (1985).
13. L. A. Curtiss, J. E. Carpenter, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 96, 9030 (1992).
14. L. A. Curtiss, P. C. Redfern, B. J. Smith, and L. Radom, J. Chem. Phys. 104, 5148 (1996), and references therein.
15. K. P. Huber, and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand, Princeton, 1979).
16. D. F. Smith and J. Overend, Spectrochim. Acta A 28A, 471 (1972).
17. S. W. Mayer and L. Schieler, J. Phys. Chem. 72, 2628 (1968).
18. R. Shaw, Int. J. Chem. Kinet. 9, 929 (1977).
19. L. B. Harding and A. F. Wagner, Symp. Int. Combust. Proc. 22, 983 (1989).
20. U. C. Sridharan, L. X. Qui, and F. Kaufman, J. Phys. Chem. 86, 4569 (1982).
21. G. L. Pratt and S. W. Wood, J. Chem. Soc., Faraday Trans. 1 79, 2597 (1983).
22. W. Hack, A. W. Preuss, H. Wagner, Gg., and K. Hoyermann, Ber. Bunsenges. Phys. Chem. 83, 212 (1979).
23. T. Koike, Bull. Chem. Soc. Jpn. 62, 2480 (1989).
24. J. Warnatz, Rate Coefficients in the C/H/O system. Combustion Chemistry, edited by W. C. Gardiner, Jr. (Springer-Verlag, New York, 1984).
25. W. Tsang and R. F. Hampson, J. Phys. Chem. Ref. Data 15, 1087 (1986).
26. A. Lifshitz, and J. V. Michael, Symp. Int. Combust. Proc. 23, 59 (1991).
27. D. L. Baulch, C. J. Cobos, R. A. Cox, C. Esser, P. Frank, Th. Just, J. A. Kerr, M. J. Pilling, J. Troe, R. W. Walker, and J. Warnatz, J. Phys. Chem. Ref. Data 21, 411 (1992).
28. D. L. Baulch, C. J. Cobos, R. A. Cox, P. Frank, G. Hayman, Th. Just, J. A. Kerr, T. Murrells, M. J. Pilling, J. Troe, R. W. Walker, and J. Warnatz, Combust. Flame 98, 59 (1994).
29. F. D. Findlay, Can. J. Phys. 48, 2107 (1970).
30. A. R. W. McKellar, N. H. Rich, and H. L. Welsh, Can. J. Phys. 50, 1 (1972).
31. N. Washida, H. Akimoto, and M. Okuda, J. Phys. Chem. 82, 18 (1978).
32. K. A. Sahetchian, A. Heiss, and R. Rigny, J. Phys. Chem. 91, 2382 (1987).
33. G. Herzberg, Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (National Research Council of Canada, Toronto, 1966).
34. K. G. Lubic, T. Amano, H. Uehara, K. Kanaguchi, and E. Hirota, J. Chem. Phys. 81, 4826 (1984).
35. H. Uehara, K. Kanaguchi, and E. Hirota, J. Chem. Phys. 83, 5479 (1985).
36. J. Antikainen, R. Friesner, and C. Leforestier, J. Chem. Phys. 102, 1270 (1995).
37. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, "Neutral Thermochemical Data" in NIST Standard Reference Database Number 69, edited by W. G. Mallard and P. J. Linstrom (National Institute of Standards and Technology, Gaithersburg 1997) (http://webbook.nist.gov).
38. D. L. Baulch, R. A. Cox, R. F. Hampson, J. A. Kerr, J. Troe, and R. T. Watson, J. Phys. Chem. Ref. Data 9, 295 (1980).
39. E. R. Fisher and P. B. Armentrout, J. Phys. Chem. 94, 4396 (1990).
40. M. Litorja and B. Ruscic, J. Electron Spectrosc. Relat. Phenom. (in press).