Asymmetric internal rotation: Application to the 2-C4H9 ⇌ CH3 + C3H6 reaction

Journal of the Chemical Society - Faraday Transactions

Volumn 93, Issue 8, 1997, Pages 1481-1491

  Gang, Jun ^a   Pilling, Michael J ^a   Robertson, Struan H ^a,b  

^a UNIVERSITY OF LEEDS   (United Kingdom)

^b Molecular Simulations   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748658818     PISSN: 09565000     EISSN: None     Source Type: Journal    
DOI: 10.1039/a607566e     Document Type: Article

References (41)

1. J. Gang, M. J. Pilling and S. H. Robertson, J. Chem. Soc., Faraday Trans., 1996, 92, 3509.
2. J. G. Aston and M. L. Eidinoff, J. Chem. Phys., 1935, 3, 379.
3. V. D. Knyazev, I. A. Dubinsky, I. R. Slagle and D. Gutman, J. Phys. Chem., 1994, 98, 11099.
4. Y. Chen, A. Rauk and E. Tschuikow-Roux, J. Phys. Chem., 1990, 94, 6250;
5. J. Phys. Chem., 1992, 96, 6854.
6. J. W. Davies, N. J. B. Green and M. J. Pilling, Chem. Phys. Lett., 1986, 126, 373.
7. See, e.g. D. A. McQuarrie, Statistical Mechanics, Harpers and Row, New York, 1976.
8. E. B. Wilson, J. C. Decius and P. C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955;
9. S. H. Robertson, A. F. Wagner and D. M. Wardlaw, J. Chem. Phys., 1995, 103, 2917.
10. MAPLE, Waterloo Maple Software, University of Waterloo, Ontario, 1991.
11. W. Tsang, J. Am. Chem. Soc., 1985, 107, 2872.
12. N. Cohen, J. Phys. Chem., 1992, 96, 9052.
13. T. H. Lay, J. W. Bozzelli, A. M. Dean and E. R. Ritter, J. Phys. Chem., 1995, 99, 14514.
14. S. H. Robertson and D. M. Wardlaw, Chem. Phys. Lett., 1992, 199, 391.
15. T. Beyer and D. F. Swinehart, Commun. Assoc. Comput. Machin., 1973, 16, 379.
16. R. Holbrook, M. J. Pilling and S. H. Robertson, Unimolecular Reaction, Wiley, Chichester, 1996.
17. F. Oberhettinger and L. Badii, Tables of Laplace Transforms, Springer-Verlag, Berlin Heidelberg, New York, 1973.
18. The Numerical Algorithms Group Ltd., Oxford, UK, 1995.
19. S. H. Robertson, M. J. Pilling, D. L. Baulch and N. H. B. Green, J. Phys. Chem., 1995, 99, 13452.
20. J. N. Murrell and S. D. Bosanac, Introduction to the Theory of Atomic and Molecular Collisions, Wiley, New York, 1989.
21. N. J. B. Green, S. H. Robertson and M. J. Pilling, J. Chem. Phys., 1994, 100, 5259.
22. P. W. Seakins, S. H. Robertson, M. J. Pilling, I. R. Slagle, G. W. Gmurczyk, A. Bencsura, D. Gutman and W. Tsang, J. Phys. Chem., 1993, 97, 4450.
23. (a) M. Miyoshi and R. K. Brinton, J. Chem. Phys., 1962, 36, 3019;
24. (b) R. J. Cvetanovic and R. S. Irwin, J. Chem. Phys., 1967, 46, 1694.
25. K. S. Pitzer and L. Brewer, in Thermodynamics, McGraw-Hill, New York, 2nd edn., 1961.
26. T. H. Lay, L. N. Krasnoperov, C. A. Venanri and J. W. Bozzelli, J. Phys. Chem., 1996, 100, 8240.
27. P. W. Seakins, M. J. Pilling, J. T. Niiranen, D. Gutman and L. N. Krasnoperov, J. Phys. Chem., 1992, 96, 9847.
28. (a) R. J. Kee, F. M. Rupley and J. A. Miller, Sandia Report, Sand87-8215B.UC-4, 1992;
29. (b) E. R. Ritter, J. Chem. Inf. Comput. Sci., 1991, 31, 400.
30. Y. Feng, J. T. Niiranen, A. Bencsura, V. D. Knyazev, D. Gutman and W. Tsang, J. Phys. Chem., 1993, 97, 871.
31. (a) J. B. Pedley, Thermochemical Data and Structures of Organic Compounds, TRC data series, Thermodynamics research center, College Station, Texas USA, 1994, vol. 1, p. 24;
32. (b) R. A. Alberty and C. A. Gehrig, J. Phys. Chem. Ref. Data, 1985, 14, 806
33. (c) J. Chao and B. J. Zwolinski, J. Phys. Chem. Ref. Data, 1975, 4, 251;
34. (d) D. R. Stull, E. F. Westrum Jr. and G. C. Sinke, The Chemical Thermodynamics of Organic Compounds, Wiley, New York, 1969, p. 313.
35. J. A. Seetula, J. J. Russell and D. Gutman, J. Am. Chem. Soc., 1990, 112, 1347.
36. A. J. Colussi, Chemical Kinetics of Small Organic Radicals, CRC Press, Boca Raton, FL, 1988, vol. I, ch. 2.
37. (a) J. J. Russell, J. A. Seetula, S. M. Senkan and J. Gutman, Int. J. Chem. Kinet., 1988, 20, 759;
38. (b) O. Dobis and S. W. Benson, Int. J. Chem. Kinet., 1990, 19, 1;
39. (c) H. Du, J. P. Hessler and P. J. Ogren, J. Phys. Chem., 1996, 100, 974;
40. (d) K. M. Pamidimukkala, D. Rogers and G. B. Skinner, J. Phys. Chem. Ref. Data, 1982, 11, 83;
41. (e) S. M. Hwang, M. J. Rabinowitz and W. C. Gardiner Jr., Chem. Phys. Lett., 1993, 205, 157.