Prediction of absolute rate coefficients and product branching ratios for the C(3P)+allene reaction system

Journal of Chemical Physics

Volumn 117, Issue 15, 2002, Pages 7055-7067

  Schranz, Harold W ^a,b   Smith, Sean C ^b   Mebel, Alexander M ^a   Lin, Sheng H ^a  

^a INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^b UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; DISSOCIATION; MOLECULAR BEAMS; MOLECULAR STRUCTURE; POTENTIAL ENERGY; RATE CONSTANTS;

ALLENE; BIMOLECULAR REACTION RATE; MULTIPLE REACTANT CHANNEL; VARIATIONAL TRANSITION STATE THEORY;

MOLECULAR DYNAMICS;

EID: 0037109581     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1506307     Document Type: Article

References (55)

1. R. I. Kaiser, D. Stranges, Y. T. Lee, and A. G. Suits, J. Chem. Phys. 105, 8721 (1996).
2. R. I. Kaiser, A. M. Mebel, A. H. H. Chang, S. H. Lin, and Y. T. Lee, J. Chem. Phys. 110, 10330 (1999).
3. A. M. Mebel, R. I. Kaiser, and Y. T. Lee, J. Am. Chem. Soc. 122, 1776 (2000).
4. W. H. Miller, J. Chem. Phys. 61, 1823 (1974)
5. D. G. Truhlar and B. C. Garrett, Acc. Chem. Res. 13, 440 (1980)
6. P. Pechukas, Annu. Rev. Phys. Chem. 32, 159 (1981).
7. H. W. Schranz, L. M. Raff, and D. L. Thompson, Chem. Phys. Lett. 171, 68 (1990).
8. S. C. Smith, J. Phys. Chem. 97, 7034 (1993)
9. S. C. Smith, J. Phys. Chem. 98, 6496 (1994)
10. S. C. Smith, J. Phys. Chem. 106, 9236 (1997)
11. S. C. Smith, J. Phys. Chem. 111, 1830 (1999)
12. S. C. Smith, J. Phys. Chem. A (C. B. Moore, special edition) 104, 10489 (2000).
13. S. C. Smith, J. Phys. Chem. 95, 3404 (1991).
14. E. W.-G. Diau and S. C. Smith, J. Chem. Phys. 106, 9236 (1997)
15. E. W.-G. Diau and S. C. Smith, J. Phys. Chem. 100, 12 349 (1996).
16. T. J. Frankcombe and S. C. Smith, Faraday Discuss. 119, 159 (2002).
17. J. R. Barker, Int. J. Chem. Kinet. 33, 232 (2001)
18. John R. Barker and Nicolas F. Ortiz, ibid. 33, 246 (2001)
19. J. R. Barker, L. M. Yoder, and K. D. King, J. Phys. Chem. A 105, 796 (2001).
20. S. J. Klippenstein, A. F. Wagner, S. H. Robertson, R. C. Dunbar, and D. M. Wardlaw, VARIFLEX, http://chemistry.anl.gov/variflex, 1999.
21. D. K. Hahn, S. J. Klippenstein, and J. A. Miller, Faraday Discuss. 119, 79 (2002).
22. D.-C. Fang, L. B. Harding, S. J. Klippenstein, and J. A. Miller, Faraday Discuss. 119, 207 (2002).
23. L. Vereecken, G. Huyberechts, and J. Peeters, J. Chem. Phys. 106, 6564 (1997).
24. R. G. Susnow, A. M. Dean, W. H. Green, P. Peczak, and L. J. Broadbelt, J. Phys. Chem. A 101, 3731 (1997)
25. P. K. Venkatesh, A. M. Dean, M. H. Cohen, and R. W. Carr, J. Chem. Phys. 107, 8904 (1997)
26. P. K. Venkatesh, A. M. Dean, M. H. Cohen, and R. W. Carr, ibid. 111, 8313 (1999).
27. J. J. Lin, Y. T. Lee, and X. Yang, J. Chem. Phys. 113, 1831 (1999).
28. J. J. Jin, J. Shu, Y. T. Lee, and X. Yang, J. Chem. Phys. 113, 5287 (1999).
29. J. Shu, J. J. Jin, Y. T. Lee, and X. Yang, J. Chem. Phys. 113, 9678 (1999).
30. R. D. Kern, K. Xie, and H. Chen, Combust. Sci. Technol. 85, 77 (1992)
31. R. D. Smith, Combust. Flame 35, 179 (1979)
32. I. R. Slagle and D. Gutman, in Proceedings of the 23rd Symposium on International Combustion Chemistry, 1988, p. 875
33. L. R. Thorne, M. C. Branch, D. W. Chandler, R. J. Kee, and J. Miller, in Proceedings of the 21st Symposium International Combustion Chemistry, 1986, p. 965.
34. R. I. Kaiser, T. N. Le, Thanh L. Nguyen, A. M. Mebel, N. Balucani, Y. T. Lee, F. Stahl, P. v. R. Schleyer, and H. F. Schaefer III, Faraday Discuss. 119, 51 (2002).
35. Symposium on Titan, ESA-SP 338, ESTEC, Noordwijk, 1992.
36. E. Herbst, H. H. Lee, D. A. Howe, and T. J. MIllar, Mon. Not. R. Astron. Soc. 268, 335 (1994).
37. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
38. A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem. Phys. 103, 7414 (1995).
39. S. C. Smith, E. W.-G. Diau, and H. W. Schranz, UNIRATE, Energy and Angular Momentum Resolved Generalized Transition State Theory Fortran Code, 2001.
40. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.9, Gaussian, Inc., Pittsburgh, PA, 1998.
41. Comment: The overall input flux based on species i3 is comparable to that based on species i1.
42. J. Jeffrey, K. E. Gates, and S. C. Smith, J. Phys. Chem. 100, 7090 (1996).
43. Since all populations of intermediates irreversibly decay to products p1 and p2, so that the determinant of K is nonzero.
44. MATHEMATICA, Version 2.2 (Wolfram Research, Inc., Champaign, Illinois, 1993).
45. CKS, B. Hinsberg and F. A. Houle, IBM Research Division, Almaden Research Center, San Jose, California 95120-6099.
46. REACT, M. Whitbeck, Tetrahedron Computer Methodology 3, 497 (1992).
47. "When I use a word," Humpty Dumpty said in rather a scornful one, "it means just what I choose it to mean-neither more nor less." Lewis Carroll, Through the Looking-Glass and What Alice Found There.
48. Harold W. Schranz, RRKM12, Strong Collision Assumption RRKM Fortran Code, 2001.
49. D. Chastaing, S. D. Le Picard, I. R. Sims and I. W. M. Smith, Astron. Astrophys. 365, 241 (2001).
50. D. Chastaing, S. D. Le Picard, I. R. Sims, I. W. M. Smith, W. D. Geppert, C. Naulin, and M. Costes, Chem. Phys. Lett. 331, 170 (2000).
51. D. Husain and A. X. Ioannou, J. Chem. Soc., Faraday Trans. 93, 3625 (1997).
52. R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 116, 101 (2002).
53. R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 114, 10342 (2001).
54. -13. It is likely that this error was caused by the numbering scheme used in Fig. 15 of Ref. 2, which usually (but not always) had lower numbered intermediates going forward to higher numbered intermediates.
55. -2 are small). Given the complexity of solving a 7 × 7 rate matrix by hand, it is possible that there might be some error in the solutions. The current calculations have been checked in terms of the rate matrix used and independent methods of solution employed [Fortran, MATHEMATICA, and the Chemical Kinetic Simulator (Ref. 31)].