Chemically and thermally activated decomposition of secondary butyl radical

Journal of Physical Chemistry A

Volumn 104, Issue 46, 2000, Pages 10747-10765

  Knyazev, Vadim D ^a   Tsang, Wing ^b  

^a CATHOLIC UNIVERSITY OF AMERICA   (United States)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ACTIVATION; DECOMPOSITION; ENERGY TRANSFER; MATHEMATICAL MODELS; PRESSURE EFFECTS; PYROLYSIS; RATE CONSTANTS; THERMAL EFFECTS;

VIRTUAL COMPONENT FORMALISM;

BUTANE;

EID: 0034321280     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001921z     Document Type: Article

References (103)

1. Forst, W. Theory of Unimolecular Reactions; Academic Press: New York, 1973.
2. Gilbert, R. G.; Smith S. C. Theory of Unimolecular and Recombination Reactions; Blackwell Scientific Publications: Oxford, 1990.
3. Robinson, P. J.; Holbrook, K. A. Unimoleciilar Reactions; Wiley: New York, 1972.
4. Rabinovitch, B. S.; Diesen, R. W. J. Chem. Phys. 1959, 30, 735.
5. Harrington, R. F.; Rabinovitch, B. S.; Diesen, R. W. J. Chem. Phys. 1960, 32, 1245.
6. Harrington, R. F. Ph.D. thesis. University of Washington, 1960.
7. Kubin, R. F.; Rabinovitch, B. S.; Harrington, R. E. J. Chem. Phys. 1962, 37, 937.
8. Kubin, R. F. Ph.D. thesis, University of Washington, 1961.
9. (a) Kohlmaier, G. H.; Rabinovitch, B. S. J. Chem. Phys. 1963, 38, 1692.
10. (b) Kohlmaier, G. H.; Rabinovitch, B. S. J. Chem. Phys. 1963, 38, 1709.
11. Kohlmaier, G. H. Ph.D. thesis, University of Washington, 1962.
12. Rabinovitch, B. S.; Kubin, R. F.; Harrington, R. E. J. Chem. Phys. 1963, 38, 405.
13. Knyazev, V. D.; Dubinsky, I. A.; Slagle, I. R.; Gutman, D. J. Phys. Chem. 1994, 9S, 11099.
14. Knyazev, V. D.; Tsang, W. J. Phys. Chem. 1999, 103, 3944.
15. Rabinovitch, B. S.; Setser, D. W. Adv. Photochem. 1964, 3, l.
16. Rabinovitch, B. S.; Flowers, M. C. Quart. Rev. 1964, 18, 122.
17. Harris, G. W.; Pitts, J. N., Jr. J. Chem. Phys. 1982, 77, 3994.
18. Kyogoku, T.; Watanabe, T.; Tsunashima, S.; Sato, S. Bull. Chem. Soc. Jpn. 1983, 56, 19.
19. Canosa, C. E.; Marshall, R. M.; Sheppard, A. Int. J. Chem. Kinet. 1981, 13, 295.
20. Knyazev, V. D.; Dubinsky, I. A.; Slagle, I. R.; Gutman, D. J. Phys. Chem. 1994, 98, 5279.
21. Bryukov, M. G.; Slagle, I. R.; Knyazev, V. D. J. Phys. Chem., submitted.
22. Chen, Y.; Rauk, A.; Tschuikow-Roux, E. J. Phys. Chem. 1990, 94, 6250. Erratum. J. Phys. Chem. 1992, 96, 6854.
23. Zakharieva-Pencheva, O.; Förster, H. Vibr. Spectrosc. 1991, 2, 227.
24. Durig, J. R.; Compton, D. A. C. J. Phys. Chem. 1980, 84, 773.
25. Chase, M. W., Jr.; Davies, C. A.; Downey, J. R., Jr.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. JANAF Therinochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 1985, 14, Supplement No. 1.
26. Chao, J.; Zwolinski, B. J. J. Phys. Chem. Ref. Data 1975, 4, 251.
27. Kondo, S.; Hirota, E.; Morino, Y. J. Mol. Spectrosc. 1968, 28, 471.
28. Murcko, M. A.; Castejon, H.; Wilberg, K. B. J. Phys. Chem. 1996, 100, 16162.
29. Durig, J. R. J. Chem. Phys. 1979, 70, 5747.
30. Engeln, R.; Reuss, J. Chem. Phys. 1991, 156, 215.
31. Reid, R. C.; Prausnitz, J. M.; Sherwood, T. K. The Properties of Gases and Liquids, 3rd ed.; McGraw-Hill: New York, 1977.
32. Miyoshi, M.; Brinton, R. K. J. Chem. Phys. 1962, 36, 3019.
33. Cvetanovic, R. J.; Irwin, R. S. J. Chem. Phys. 1967, 46, 1694.
34. Baldwin, R. R.; Keen, A.; Walker, R. W. J. Chem. Soc., Faraday Trans. 2 1987, 83, 759.
35. Lin, M. C.; Laidler, K. J. Can. J. Chem. 1967, 45, 1315.
36. (a) Gruver, J. T.; Calvert, J. G. J. Am. Chem. Soc. 1956, 78, 5208.
37. b) Calvert, J. G. Chem. Rev. 1959, 59, 569.
38. Tedder, J. M.; Walton, J. C.; Winton, K. D. R. J. Chem. Soc., Faraday Trans. 1 1972, 68, 1866.
39. Seakins, P. W.; Pilling, M. J.; Niiranen, J. T.; Gutman, D.; Krasnoperov, L. N. J. Phys. Chem. 1992, 96, 9847.
40. Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: New York, 1986.
41. Pedley, J. B. Thermochemical data and structures of organic compounds, v. 1; TRC Data Series; Texas A&M: College Station, TX, 1991.
42. Russell, J. J.; Seetula, J. A.; Senkan, S. M.; Gutman, D. Int. J. Chem. Kinet. 1988, 20, 759.
43. Dobis, O.; Benson, S. W. Int. J. Chem. Kinet. 1987, 19, 691.
44. Pople, J. A.; Scott, A. P.; Wong, M. W.; Radom, L. Isr. J. Chem. 1993, 33, 345.
45. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; HeadGordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision E.l; Gaussian, Inc.: Pittsburgh, PA, 1995.
46. Certain commercial instruments and materials are identified in this article to adequately specify the procedures. In no case does such identification imply recommendation or endorsement by NIST, nor does it imply that the instruments or materials are necessarily the best available for this purpose.
47. Gang, J.; Robertson, S. H.; Pilling, M. J. J. Chem. Soc., Faraday Trans. 1997, 93, 1481.
48. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. 1996, 100, 16899.
49. Knyazev, V. D.; Bencsura, A.; Stoliarov, S. I.; Slagle, I. R. J. Phys. Chem. 1996, 100, 11346.
50. Fukui, K. Acc. Chem. Res. 1981, 14, 363.
51. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
52. Eckart, C. Phys. Rev. 1930, 35, 1303.
53. (a) Schlegel, H. B. J. Chem. Phys. 1986, 84, 4530.
54. (b) Schlegel, H. B. J. Phys. Chem. 1988, 92, 3075.
55. Johnston, H. S.; Gas-Phase Reaction Rate Theory; The Ronald Press: New York, 1966.
56. Schranz, H. W.; Nordholm, S. Chem. Phys. 1984, 87, 163.
57. Smith, S. C.; McEwan, M. J.; Gilbert, R. G. J. Chem. Phys. 1989, 90, 4265.
58. Bemshtein, V.; Oref, I. J. Phys. Chem. 1993, 97, 6830.
59. Kiefer, J. H.; Kumaran, S. S.; Sundaram, S. J. Chem. Phys. 1993, 99, 3531.
60. Barker, J. R.; King, K. D. J. Chem. Phys. 1995, 103, 4953.
61. Tsang, W.; Bedanov, V.; Zachariah, M. R. J. Phys. Chem. 1996, 100, 401l.
62. Kiefer, J. H. Symp. (Int.) Combust., IProc.J 1998, 27, 113.
63. Wilkinson, J. H.; Reinsch, C. Linear Algebra; Springer: New York, 1971.
64. Bedanov, V. M.; Tsang, W.; Zachariah, M. R. J. Phys. Chem. 1995, 99, 11452.
65. Mokrushin, V.; Bedanov, V.; Tsang, W.; Zachariah, M. R.; Knyazev, V. D. ChemRate, Version 1.16; National Institute of Standards and Technology: Gaithersburg, MD 20899.
66. Astholz, D. C.; Troe, J.; Wieters, W. J. Chem. Phys. 1979, 70, 5107.
67. Knyazev, V. D. J. Phys. Chem. A 1998, 102, 3916.
68. (a) Pitzer, K. S.; Gwinn, W. D. J. Chem. Phys. 1942, 10, 428.
69. (b) Pitzer, K. S. J. Chem. Phys. 1946, 14, 239.
70. Gang, J.; Robertson, S. H.; Pilling, M. J. J. Chem. Soc., Faraday Trans. 1996, 92, 3509.
71. Miller, W. H. J. Am. Chem. Soc. 1979, 101, 6810.
72. Kato, S.; Morokuma, K. J. Chem. Phys. 1980, 72, 206.
73. Karas, A. J.; Gilbert, R. G.; Collins, M. A. Chem. Phys. Lett. 1992, 193, 181.
74. Rabinovitch, B. S.; Tardy, D. C. J. Chem. Phys. 1966, 45, 3720.
75. Chimbayo, A.; Toselli, B. M.; Barker, J. R. J. Chem. Phys. 1998, 10S, 2383.
76. Barker, J. R. Ber. Bunsen-Ges. Phys. Chem. 1997, 101, 566.
77. (a) Hippler, H.; Troe, J. In Bimolecular Reactions; Ashfold, M. N. R., Baggott, J. E., Eds.; The Royal Society of Chemistry: London, 1989.
78. (b) Oref, I.; Tardy, D. C. Chem. Rev. 1990, 90, 1407.
79. Barker, J. R.; Toselli, B. M. Int. Rev. Phys. Chem. 1993, 12, 305.
80. Hold, U.; Lenzer, T.; Luther, K.; Reihs, K.; Symonds, A. Ber. Bunsen-Ges. Phys. Chem. 1997, 101, 552.
81. Flynn, G. W.; Paramenter, C. S.; Wodtke, A. M. J. Phys. Chem. 1996, 100, 31.
82. Knyazev, V. D. J. Phys. Chem. 1995, 99, 14738.
83. Feng, Y.; Niiranen, J. T.; Bencsura, A.; Knyazev, V. D.; Gutman, D. J. Phys. Chem. 1993, 97, 871.
84. Seakins, P. W.; Robertson, S. H.; Pilling, M. J.; Slagle, I. R.; Gmurczyk, G. W.; Bencsura, A.; Gutman, D.; Tsang, W. J. Phys. Chem. 1993, 97, 4450.
85. Pittam, D. A.; Pilcher, G. J. Chem. Soc., Faraday Trans. 1 1972, 68, 2224.
86. Gilbert, R. G.; Luther, K.; Troe, J. Ber. Bunsen-Ges. Phys. Chem. 1983, 87, 169.
87. Venkatesh, P. K.; Dean, A. M.; Cohen, M. H.; Carr, R. W.V. Chem. Phys. 1999, 111, 8313.
88. Heymann, M.; Hippler, H.; Troe, J. J. Chem. Phys. 1984, 80, 1853.
89. Lim, K. F. J. Chem. Phys. 1994, 101, 8756.
90. Dashevskaya, E. I.; Nikitin, E. E.; Oref, I. J. Phys. Chem. 1995, 99, 10797.
91. (a) Boriesson, L.; Nordholm, S. J. Phys. Chem. 1995, 99, 938.
92. (b) Boriesson, L.; Nordholm, S. Chem. Phys. 1996, 272, 393.
93. Ming, L.; Sewell, T. D.; Nordholm, S. Chem. Phys. 1995, 199, 83.
94. Lendvay, G.; Schatz, G. C. J. Phys. Chem. 1994, 98, 6530.
95. Lenzer, T.; Luther, K.; Troe, J.; Gilbert, R. G.; Lim, K. F. J. Chem. Phys. 1995, 103, 626.
96. Bemshtein, V.; Oref, I.; Lendvay, G. J. Phys. Chem. 1996, 100, 9738.
97. (a) Hassoon, S.; Oref, I.; Steel, C. J. Chem. Phys. 1989, 89, 1743.
98. (b) Morgulis, J. M.; Sapers, S. S.; Steel, C.; Oref, I. J. Chem. Phys. 1990, 90, 923.
99. Barker, J. R. Ber. Bunsen-Ges. Phys. Chem. 1997, 101, 566.
100. Tsang, W. Combust. Flame 1989, 78, 71.
101. Vereecken, L.; Huyberechts, G.; Peelers, J. J. Chem Phys. 1997, 106, 6564.
102. Venkatesh, P. K.; Dean, A. M.; Cohen, M. H.; Carr, R. W. J. Chem. Phys. 1997, 101, 8904.
103. Frankcombe, T. J.; Smith, S. C.; Gates, K. E.; Robertson, S. H. Phys. Chem. Chem. Phys. 2000, 2, 793.