Rate constants for D + C2H4 → C2H3D+H at high temperature: Implications to the high pressure rate constant for H + C2H4 → C2H5

Proceedings of the Combustion Institute

Volumn 30, Issue 1, 2005, Pages 965-973

  Michael, J V ^a   Su, M C ^a,b,c   Sutherland, J W ^a,d   Harding, L B ^a   Wagner, A F ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b Department of Educational Programs ^*  (United States)

^c BUTLER UNIVERSITY   (United States)

^d BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

High pressure limit; Isotopic ratio; Rate constants; RRKM theory; Shock tube

Indexed keywords

ABSORPTION SPECTROSCOPY; CALCULATIONS; ISOTOPES; MOLECULES; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SHOCK TUBES; TEMPERATURE MEASUREMENT;

HIGH TEMPERATURE MEASUREMENT; HIGH-PRESSURE LIMITS; ISOTOPIC RATIOS; LOWER TEMPERATURES; RRKM THEORY; SHOCK-TUBE TECHNIQUES; STANDARD DEVIATION; TEMPERATURE DEPENDENT;

RATE CONSTANTS;

EID: 84964264766     PISSN: 15407489     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.proci.2004.08.213     Document Type: Article

References (40)

1. Chemical Kinetics Database, NIST Standard Reference Database 17, Ver. 7., kinetics.nist.gov/index.php.
2. P.D. Lightfoot, M.J. Pilling, J. Phys. Chem. 91 (1987) 3373-3379.
3. K. Sugawara, K. Okazaki, S. Sato, Bull. Chem. Soc. Jpn. 54 (1981) 2872-2877.
4. J.H. Lee, J.V. Michael, W.A. Payne, L.J. Steif, J. Chem. Phys. 68 (1978) 1817-1820.
5. V.D. Knyazev, A. Bencsura, S.I. Stoliarov, I.R. Slagle, J. Phys. Chem. 100 (1996) 11346-11354.
6. J.A. Cowfer, J.V. Michael, J. Chem. Phys. 62 (1975) 3504-3516.
7. W.L. Hase, H.B. Schlegel, J. Phys. Chem. 86 (1982) 3901-3904.
8. W.L. Hase, H.B. Schlegel, V. Balbysbev, M. Page, J. Phys. Chem. 100 (1996) 5354-5361.
9. S. Nagase, T. Fueno, K. Morokuma, J. Am. Chem. Soc. 101 (1979) 5849-5851.
10. J. Villa, J.C. Corchado, A. Gonzalez-Lafont, J.M. Lluch, D.G. Truhlar, J. Phys. Chem. A 103 (1999) 5061-5074, and references therein.
11. K.N. Swamy, W.L. Hase, J. Phys. Chem. 87 (1983) 4715-4720.
12. M.T. Nguyen, S. Creve, L.G. Vanquickenborne, J. Phys. Chem. 100 (1996) 18422-18425.
13. B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1997) 637-641.
14. J.V. Michael, M.-C. Su, J.W. Sutherland, L.B. Harding, A.F. Wagner, J. Phys. Chem. A 107 (2003) 10533-10543.
15. M.-C. Su, J.V. Michael, Proc. Combust. Inst. 29 (2002) 1219-1227.
16. J.V. Michael, Prog. Energy Combust. Sci. 18 (1992) 327-347.
17. J.V. Michael, in: J.R. Barker (Ed.), Advances in Chemical Kinetics and Dynamics, vol. I, JAI, Greenwich, 1992, pp. 47-112, for original references.
18. J.V. Michael, J.W. Sutherland, Int. J. Chem. Kinet. 18 (1986) 409-436.
19. J.V. Michael, J. Chem. Phys. 90 (1989) 189-198.
20. J.V. Michael, J.R. Fisher, in: Y.W. Kim (Ed.), Seventeenth International Symposium on Shock Waves and Shock Tubes AIP Conference Proceedings, vol. 208, American Institute of Physics, New York, 1990, pp. 210-215.
21. K.P. Lim, J.V. Michael, Proc. Comb. Inst. 25 (1994) 713-719, and references therein.
22. S.S. Kumaran, M.-C. Su, K.P. Lim, J.V. Michael, Proc. Comb. Inst. 26 (1996) 605-611.
23. J.V. Michael, A. Lifshitz, in: G. Ben-Dor, O. Igra, T. Elperin, A. Lifshitz (Eds.), Handbook of Shock Waves, vol. 3, Academic Press, New York, 2001, pp. 77-105.
24. J.R. Fisher, J.V. Michael, J. Phys. Chem. 94 (1990) 2465-2471.
25. A.F. Dodonov, G.K. Lavrovskaya, V.L. Talroze, Kinet. Catal. 10 (1969) 14-22.
26. D. Mihelcic, V. Schubert, F. Hoefler, P. Potzinger, Ber. Bunsenges. Phys. Chem. 79 (1975) 1230-1239.
27. Y. Ishikawa, S. Sato, Bull. Chem. Soc. Jpn. 52 (1979) 984-986.
28. MOLPRO, Version Number 2002.3, H.-J. Werner and P.J. Knowles with contributions from J. Almlof, R.D. Amos, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, S.T. Elbert, C. Hampel, R. Lindh, A.W. Lloyd, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor, M.E. Mura, P. Pulay, M. Schutz, H. Stoll, T. Thorsteinsson.
29. T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007-1023.
30. R.A. Kendall, T.H. Dunning Jr., R.J. Harrison, J. Chem. Phys. 96 (1992) 6796-6806.
31. D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358-1371.
32. P.J. Knowles, C. Hampel, H.-J. Werner, J. Chem. Phys. 99 (1993) 5219-5227.
33. J.L. Duncan, E. Hamilton, J. Mol. Struct. 76 (1981) 65-80.
34. NIST Standard Reference Database 69, March, 2003, at. http://webbook.nist.gov/chemistry
35. J. Pacansky, M. DuPuis, J. Am. Chem. Soc. 104 (1982) 415-421.
36. B. Ruscic, Private communication, Dec., 2003.
37. R.G. Gilbert, K. Luther, J. Troe, Ber. Bunsenges. Phys. Chem. 87 (1983) 169-177.
38. H. Hippler, J. Troe, H.J. Wendelken, J. Chem. Phys. 78 (1983) 6709-6717.
39. D.G. Truhlar, A.D. Isaacson, B.C. Garrett, in: M. Baer (Ed.), The Theory of Chemical Reaction Dynamics, vol. 4. CRC Press, Boca Raton, FL, 1985, pp. 65-137.
40. Y. Feng, J.T. Niiranen, A. Bencsura, V.D. Knyazev, D. Gutman, W. Tsang, J. Phys. Chem. 97 (1993) 871-880.