Theoretical study of potential energy surface and thermal rate constants for the C6H5 + H2 and C6H6 + H reactions

Journal of Physical Chemistry A

Volumn 101, Issue 17, 1997, Pages 3189-3196

  Mebel, A M ^a,b   Lin, M C ^a   Yu, T ^a   Morokuma, K ^a  

^a EMORY UNIVERSITY   (United States)

^b INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0342841341     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9702356     Document Type: Article

References (54)

1. Bittner, J. D.; Howard, J. B. Proceedings of the 18th International Symposium on Combustion; The Combustion Institute: Pittsburgh, PA, 1981; p 1105.
2. Glassman, I. Combustion, 2nd ed.; Academic Press: New York, 1987.
3. Yu, T.; Lin, M. C. J. Am. Chem. Soc. 1993, 115, 4371.
4. Lin, M. C.; Yu, T. Int. J. Chem. Kinet. 1993, 25, 875.
5. Yu, T.; Lin, M. C. J. Phys. Chem. 1994, 98, 2105.
6. Yu, T.; Lin, M. C.; Melius, C. F. Int. J. Chem. Kinet. 1994, 26, 1095.
7. Yu, T.; Lin, M. C. Combust. Flame 1995, 100, 169.
8. Yu, T.; Lin, M. C. J. Phys. Chem. 1995, 99, 8599.
9. Fielding, W.; Pritchard, H. O. J. Phys. Chem. 1962, 66, 821.
10. Asaba, T.; Fujii, T. Proc. Int. Shock Tube Symp. 1971, 8, 1.
11. Rao, V. S.; Skinner, G. B. J. Phys. Chem. 1984, 88, 5990.
12. Kiefer, J. H.; Mizerka, L. J.; Patel, M. R.; Wei, H. C. J. Phys. Chem. 1985, 89, 2013.
13. Heckmann, E.; Hippler, H.; Troe, J. Presented at the 26th Symposium (International) on Combustion, Naples, Italy, July 28-Aug 2, 1996.
14. Allen, P. E. M.; Melville, H. W.; Robb, F. R. S.; Robb, J. C. Proc. R. Soc. London, A 1953, 218, 311.
15. Sauer, M. C., Jr.; Mani, I. J. Phys. Chem. 1970, 74, 59.
16. Knutti, R.; Buhler, R. E. Chimica 1972, 26, 624.
17. Kim, P.; Lee, J. H.; Bonanno, R. J.; Timmons, R. B. J. Chem. Phys. 1973, 59, 4593.
18. Gordon, E. B.; Ivanov, B. I.; Perminov, A. P.; Balalaev, V. E. Chem. Phys. 1978, 35, 79.
19. Hoyermann, K.; Preuss, A. W.; Wagner, H. Gg. Ber. Bunsen-Ges. Phys. Chem. 1975, 79, 156.
20. Nicovich, J. M.; Ravishankara, A. R. J. Phys. Chem. 1984, 88, 2534.
21. Sauer, M. C., Jr.; Ward, B. J. Phys. Chem. 1967, 71, 3171.
22. Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995, 103, 7414.
23. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
24. (b) J. Chem. Phys. 1992, 96, 2155.
25. (c) J. Chem. Phys. 1992, 97, 9173.
26. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.
27. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
28. Laidler, K. J. Chemical Kinetics, 3rd ed., Harper and Row: New York, 1987.
29. Hehre, W.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley; New York, 1986.
30. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
31. (a) Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
32. (b) Hampel, C.; Peterson, K. A.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1.
33. (c) Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1994, 99, 5219.
34. (d) Deegan, M. J. O.; Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321.
35. Stanton, J. F.; Gauss, J. J. Chem. Phys. 1994, 101, 8938.
36. (a) Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
37. (b) Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622.
38. (c) Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1990, 93, 2537.
39. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzales, C.; Martin, R. L.; Fox, D. J.; DeFrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. GAUSSIAN 92/DFT; Gaussian, Inc., Pittsburgh, PA, 1993.
40. MOLPRO is an ab initio program for molecular electronic structure calculations written by H.-J. Werner and P. J. Knowles with contributions from a number of other people.
41. Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995, 103, 3440.
42. Davigo, G. E.; Bierbaum, V.; DePuy, C. H.; Ellison, G. B.; Squires, R. S. J. Am. Chem. Soc. 1995, 117, 2590.
43. Chase, M. W., Jr.; Davles, C. A.; Downey, J. R., Jr.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. JANAF Thermochemical Tables; J. Phys. Chem. Ref. Data 1985, 14 (Suppl. 1).
44. Ochterski, J. W.; Petersson, G. A.; Montgomery, Jr., J. A. J. Chem. Phys. 1996, 104, 2598.
45. Knyazev, V. D.; Benscura, A., Stoliarov; S. I.; Slagle, I. R. J. Phys. Chem. 1996, 100, 11346.
46. Logan, C. F.; Chen, P. J. Am. Chem. Soc. 1996, 118, 2113.
47. Rauhut, G.; Pulay, P. J. Phys. Chem. 1995, 99, 3093.
48. Radziszewski, J.; Nimlos, M. R.; Winter, P. R.; Ellison, G. B. J. Am. Chem. Soc. 1996, 118, 7400.
49. Benson, S. W. Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters, 2nd ed.; John Wiley: New York, 1976.
50. Diau, E. W. G.; Lin, M. C. J. Phys. Chem. 1995, 99, 6589.
51. Park, J.; Lin, M. C. J. Phys. Chem. A 1997, 101, 14.
52. Park, J.; Dyakov, I. V.; Lin, M. C. Manuscript in preparation.
53. Ackerman, L.; Hippler, H.; Pagsberg, P.; Reihs, C.; Troe, J. J. Phys. Chem. 1990, 94, 5247.
54. Choudhury, T. K.; Sanders, W. A.; Lin. M. C. J. Chem. Soc., Faraday Trans. 2 1989, 85, 801.