Unimolecular dissociation in allene and propyne: The effect of isomerization on the low-pressure rate

Journal of Physical Chemistry A

Volumn 101, Issue 22, 1997, Pages 4057-4071

  Kiefer, J H ^a   Mudipalli, P S ^a   Sidhu, S S ^a   Kern, R D ^b   Jursic, B S ^b   Xie, K ^b   Chen, H ^b  

^a University of Illinois Chicago   (United States)

^b UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000171684     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp963314a     Document Type: Article

References (77)

1. Wu, C. H.; Kern, R. D. J. Phys. Chem. 1987, 91, 6291.
2. Alkemade, V.; Homann, K. H. Z. Phys. Chem. 1989, 19, 161.
3. Stein, S. E.; Walker, J. A.; Suryan, M. M.; Fahr, A. Twenty-Third Symposium (Int'l.) on Combustion; The Combustion Institute; Pittsburgh, 1990; p 85.
4. Communal, F.; Thomas, S. D.; Westmoreland, P. R. Twenty-Third Symposium (Int'l.) on Combustion; The Combustion Institute; Pittsburgh, 1990; Poster P40.
5. Miller, J. A.; Melius, C. F. Combust. Flame 1992, 91, 21.
6. Melius, C. F.; Miller, J. A.; Evleth, E. M. Twenty-Fourth Symp. (Int.'l) on Combustion; The Combustion Institute: Pittsburgh, 1993; p 621.
7. Levush, S. S.; Abadzhev, S. S.; Shevcchuk, V. U. Neftechimia 1969, 9, 215.
8. Lifshitz, A.; Frenklach, M.; Burcat, A. J. Phys. Chem. 1976, 80, 2437.
9. Hidaka, Y.; Chimori, T.; Suga, M. Chem. Phys. Lett. 1985, 119, 435.
10. Hidaka, Y.; Nakamura, T.; Miyauchi, A.; Shiraishi, T.; Kawano, H. Int. J. Chem. Kinet. 1989, 21, 643.
11. Honjou, N.; Pacansky, J.; Yoshimine, M. J. Am. Chem. Soc. 1984, 106, 5361; 1985, 107, 5332.
12. Honjou, N.; Pacansky, J.; Yoshimine, M. J. Am. Chem. Soc. 1984, 106, 5361; 1985, 107, 5332.
13. Yoshimine, M.; Pacansky, J.; Honjou, N. J. Am. Chem. Soc. 1989, 111, 2785.
14. Yoshimine, M.; Pacansky, J.; Honjou, N. J. Am. Chem. Soc. 1989, 111, 4198.
15. Walsh, R. J. J. Chem. Soc., Faraday Trans. 1 1976, 72, 2137.
16. Karni, M.; Oref, I.; Barzilai-Gilboa, S.; Lifshitz, A. J. Phys. Chem. 1988, 92, 6924.
17. Kakumoto, T.; Usirogouchi, T.; Saito, K.; Imamura, A. J. Phys. Chem. 1987, 91, 183.
18. Lifshitz, A.; Frenklach, M.; Burcat, A. J. Phys. Chem. 1975, 79, 1148.
19. Bailey, I. M.; Walsh, R. J. J. Chem. Soc., Faraday Trans. 1 1978, 74, 1146.
20. Kiefer, J. H.; Kumaran, S. S.; Mudipalli, P. S. Chem. Phys. Lett. 1994, 51, 224.
21. Pamidimukkala, K. M.; Kern, R. D.; Patel, M. R.; Wei, H. C.; Kiefer, J. H. J. Phys. Chem. 1987, 91, 2148.
22. Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemial Data of Organic Compounds, 2nd ed.; Chapman and Hall: London, 1986.
23. (a) Kiefer, J. H. In Shock Waves in Chemistry; Lifshitz, A., Ed.; Marcel Dekker: New York, 1981; p 219.
24. (b) Kiefer, J. H.; Manson, A. C. Rev. Sci. Insttrum. 1981, 52, 1392.
25. Kern, R. D.; Xie, K. Prog. Energy Combust. Sci. 1991, 17, 191.
26. Gardiner, W. C.; Hidaka, Y.; Tanzawa, T. Combust. Flame 1981, 40, 213.
27. Shimanouchi, T. Table of Molecular Vibrational Frequencies, I; NSRDS-NBS, No. 39, US GPO, Washington, 1972.
28. Tanzawa, T.; Gardiner, W. C., Jr. J. Phys. Chem. 1980, 84, 236.
29. Kiefer, J. H.; Mizerka, L. J.; Patel, M. R.; Wei, H.-C. J. Phys. Chem. 1985, 89, 2013.
30. Kiefer, J. H.; Shah, J. J. Phys. Chem. 1987, 91, 3024.
31. Kiefer, J. H.; Kumaran, S. S.; Sundaram, S. J. Chem. Phys. 1993, 99, 3531.
32. Bessaris, G. J.; Kiefer, J. H.; Zhang, Q.; Walker, J. A.; Tsang, W. Int. J. Chem. Kinetic. 1995, 27, 691.
33. Bauschlicher, C. W.; Langhoff, S. R. Chem. Phys. Lett. 1992, 193, 380.
34. JANAF Thermochemical Tables; Natl. Stand. Ref. Data Ser., U.S., Natl. Bur. Stand., Washington, 1985; No. 14.
35. Kiefer, J. H.; Sidhu, S. S.; Kern, R. D.; Xie, K.; Chen, H.; Harding, L. B. Combust. Sci. Technol. 1992, 82, 101.
36. Clauberg, H.; Minsek, D. W.; Chen, P. J. Am. Chem. Soc. 1992, 114, 99.
37. Jonas, V.; Bohme, M.; Frenking, G. J. Phys. Chem. 1992, 96, 1640.
38. Burcat, A. Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer: Berlin, 1984; p 455.
39. Honjou, H.; Yoshimine, M.; Pacansky, J. J. Phys. Chem. 1987, 91, 4455.
40. (a) DeFrees, D. J.; McLean, A. D. Astrophys. J. 1986, 308, L31.
41. (b) Defrees, D. J.; McIver, R. T., Jr.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 3334.
42. Mollaaghababa, R.; Gottlieb, C. A.; Vrtilek, J. M.; Thaddeus, P. J. Chem. Phys. 1993, 99, 890.
43. Kollmar, H. J. Am. Chem. Soc. 1978, 100, 2660. Tsang, H.-T.; Li, W.-K. J. Mol. Struct. 1983, 104, 95.
44. Kollmar, H. J. Am. Chem. Soc. 1978, 100, 2660. Tsang, H.-T.; Li, W.-K. J. Mol. Struct. 1983, 104, 95.
45. Thomas, S. D.; Communal, F.; Westmorland, P. R. Prepr. Pap.-Am. Chem. Soc. Div. Fuel Chem. 1991, 36, 1448.
46. Kern, R. D.; Chen, H.; Qin, Z.; Xie, K. Ninteenth Symp. (Int.) on Shock Waves; Springer: New York, 1993; p 113.
47. Kern, R. D.; Chen, H.; Kiefer, J. H.; Mudipalli, P. S. Combust. Flame 1995, 100, 177.
48. Huntsman, W. D.; Wristers, H. J. J. Am. Chem. Soc. 1963, 85, 3308; 1967, 89, 342.
49. Huntsman, W. D.; Wristers, H. J. J. Am. Chem. Soc. 1963, 85, 3308; 1967, 89, 342.
50. Pfefferle, L. D.; Boyle, J.; Bermudez, G. Preprints of Div. of Fuel Chemistry; American Chemical Society: Washington, 1991, 36: 4,1443.
51. Kiefer, J. H.; Mitchell, K. I.; Kern, R. D.; Yong, J. N. J. Phys. Chem. 1988, 92, 677.
52. Benson, S. W.; Golden, D. M. In Physical Chemistry. An Advanced Treatise; Eyring, H., Hendersoll, D., Jost, W., Eds.; Academic Press: New York, 1975; Vol. 7.
53. Smith, G. P.; Golden, D. M. Int. J. Chem. Kinet. 1978, 10, 489.
54. Troe, J. Ber. Bunsen-Ges. Phys. Chem. 1983, 87, 161.
55. Troe, J. J. Chem. Phys. 1977, 66, 4758.
56. (a) Tsang, W. Combust. Flame 1989, 78, 71.
57. (b) Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, No. 3, 1087.
58. Tsang, W.; Kiefer, J. H. In The Chemical Dynamics and Kinetics of Small Radicals, Part I; Liu, K., Wagner, A., Eds.; World Scientific: Singapore, 1995; p 58.
59. Wagner, A. F.; Kiefer, J. H.; Kumaran, S. S. 24th Symposium (Int'l) on Combustion; The Combustion Institute, Pittsburgh, 1992; p 613.
60. Kiefer, J. H.; Mudipalli, P. S.; Wagner, A. F.; Harding, L. B. J. Chem. Phys. 1996, 105, 8075.
61. Valtaganos, P.; Elbert, S. T.; Xantheas, S.; Ruedenberg, K. Theor. Chim. Acta 1991, 78, 287.
62. Whitten, G. Z.; Rabinovitch, B. S. J. Chem. Phys. 1963, 38, 2466.
63. Whitten, G. Z.; Rabinovitch, B. S. J. Chem. Phys. 1964, 41, 1833.
64. Robinson, P. J.; Holbrook, K. A. In Unimolecular Reactions; Wiley: New York, 1972.
65. Gilbert, R. G.; Luther, K.; Troe, J. Ber. Bunsen-Ges. Phys. Chem. 1983, 87, 169.
66. Frisch, M.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Peterson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; 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.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Revision B.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
67. Frisch, M. J.; Frisch, A.; Foresman, J. B. Gaussian 94 User's Reference; Gaussian, Inc.: Pittsburgh, PA, 1995.
68. (a) Roothan, C. C. J. Rev. Mod. Phys. 1951, 23, 69.
69. (b) Pople, J. A.; Nesbet, R. K. J. Chem. Phys. 1959, 22, 571.
70. (c) McWeeny, R.; Dierksen, G. J. Chem. Phys. 1968, 49, 4852.
71. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
72. (a) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
73. (b) Mielich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
74. Kiefer, J. H.; Budach, K. A. Int. J. Chem. Kinet. 1984, 16, 679.
75. Warnatz, J. Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer: Berlin, 1984; p 197.
76. Hsu, D. S. Y.; Lin, C. Y.; Lin, M. C. Twentieth Symposium (Int'l) on Combustion; The Combustion Institute: Pittsburgh, 1985; p 379.
77. Frank, P.; Braun-Unkhoff, M. Proc. 16th Int. Symp. on Shock Tubes and Waves; VCH: Aachen, 1987; p 379.