The recombination of propargyl radicals: Solving the master equation

Journal of Physical Chemistry A

Volumn 105, Issue 30, 2001, Pages 7254-7266

  Miller, James A ^a   Klippenstein, Stephen J ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

RECOMBINATION;

CHEMICAL BONDS; COALESCENCE; COMPLEXATION; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; POTENTIAL ENERGY;

FREE RADICALS;

EID: 0035797332     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0102973     Document Type: Article

References (71)

1. Miller, J. A. Proc. Combust. Inst. 1996, 20, 461-480.
2. Richter, H.; Howard, J. B. Prog. Energy Combust. Sci. 2000, 26, 565-608.
3. D'Anna, A.; Violi, A ; D'Allessio, A. Combust. Flame 2000, 121, 418-429.
4. D'Anna, A.; Violi, A. Proc. Combust. Inst. 1998, 27, 425-433.
5. Faravelli, T.; Goldaniga, A.; Ranzi, E. Proc. Combust. Inst. 1998, 27, 1489-1495.
6. Appel, J.; Bockhorn, H.; Frenklach, M. Combust. Flame 2000, 121, 122-136.
7. Wang, H.; Frenklach, M. Combust. Flame 1997, 110, 173-221.
8. Lindstedt, R. P.; Skevis, G. Proc. Combust. Inst. 1996, 26, 703-709.
9. Lindstedt, P. Proc. Combust. Inst. 1998, 27, 269-285.
10. Dagaut, P.; Cathonnet, M. Combust. Flame 1998, 113, 620-623.
11. Westmorland, P. R.; Dean, A. M.; Howard, J. B.; Longwell, J. P. J. Phys. Chem. 1989, 93, 8171-8180.
12. Lamprecht, A.; Atakan, B.; Kohse-Höinghaus, K. Combust. Flame 2000, 122, 483-491.
13. Hartlieb, F.; Atakan, B.; Kohse-Hoinghaus, K. Combust. Flame 2000, 121, 610.
14. Atakan, B.; Hartlieb, A. T.; Brand, J.; Kohse-Hoinghaus, K. Proc. Combust. Inst. 1998, 27, 435.
15. Douté C.; Delfau, J.-L.; Vovelle, C. Comb. Sci Technol. 1994, 103, 153-173.
16. Pope, C. J.; Miller, J. A , "Exploring Old and New Benzene Formation Pathways in Low-Pressure Premixed Flames of Aliphatic Fuels," Proc. Combust. Inst. 2000, 28, 1579-1528.
17. Castaldi, M. J.; Marinov, N. M.; Melius, C. F.; Hwang, J.; Senkan, S. M.; Pitz, W. J.; Westbrook, C. K. Proc. Combust. Inst. 1996, 26, 693-702.
18. Marinov, N. M.; Pitz, W. J.; Westbrook, C. K.; Castaldi, M. J.; Senkan, S. M. Combust. Sci. Technol. 1996, 116/117, 211.
19. Melius, C. F.; Colvin, M. E.; Marinov, N. M.; Pitz, W. J.; Senkan, S. M. Proc. Combust. Inst. 1996, 26, 685-692.
20. Miller, J. A.; Volponi, J. V.; Pauwels, J.-F. Combust. Flame 1996, 105, 451-461.
21. Pauwels, J.-F.; Volponi, J. V.; Miller, J. A. Combust. Sci. Technol. 1995, 110-111, 249-276.
22. Miller, J. A ; Melius, C. F. Combust. Flame 1992, 91, 21-39.
23. Melius, C. F.; Miller, J. A.; Evleth, E. M. Proc. Combust. Inst. 1992, 24, 621-628.
24. Davis, S. G.; Law, C. K.; Wang, H. Proc. Combust. Inst. 1998, 27, 305-312.
25. Stein, S. E.; Walker, J. A.; Suryan, M.; Fahr, A. Proc. Combust. Inst. 1990, 23, 85-90.
26. Slagle, I. R.; Gutman, D. Proc. Combust. Inst. 1986, 21, 875-883.
27. Atkinson, D. B.; Hudgens, J. W. J. Phys. Chem. A 1999, 103, 4242-4252.
28. Wu, C. J ; Kern, R. D. J. Phys. Chem. 1987, 91, 6291-6296.
29. Kern, R. D.; Singh, H. J.; Wu, C. H. Int. J. Chem. Kinet. 1988, 20, 731-747.
30. Harkless, J. A. W.; Lester, W. A. J. Chem. Phys. 2000, 113, 2680-2683.
31. Bauschlicher, C. W., Jr.; Langhoff, S. R. Chem. Phys. Lett. 1992, 193, 380-385.
32. Mebel, A. M.; Lin, S. H.; Yang, X. M.; Lee, Y. T. J. Phys. Chem. A 1997, 101, 6781-6789.
33. Madden, L. K.; Mebel, A. M.; Lin, M. C.; Melius, C. F. J. Phys. Ors. Chem. 1996, 9, 801-810.
34. Bettinger, H. F.; Schreiner, P. R.; Schaeffer, H. F., III; Schleyer, P. V. R. J. Am. Chem. Soc. 1998, 120, 5741-5750.
35. Miller, J. A.; Klippenstein, S. J. J. Phys. Chem. A 2000, 104, 2061-2069.
36. Varshni, V. P. Rev. Mod. Phys. 1957, 29, 640-683.
37. Klippenstein, S. J. J. Phys. Chem. 1994, 98, 11459-11464 and references therein.
38. Wardlaw, D. M.; Marcus, R. A. Chem. Phys. Lett. 1984, 110-230.
39. Wardlaw, D. M.; Marcus, R. A. J. Chem. Phys. 1985, 83, 3462.
40. Fahr, A.; Nayak, A. Int. J. Chem. Kinet. 2000, 32, 118-124.
41. Miller, J. A.; Klippenstein, S. J.; Robertson, S. H. J. Phys. Chem. A 2000, 104, 7525-7536
42. also J. Phys. Chem. A 2000, 104, 9806 (correction).
43. Miller, J. A.; Klippenstein, S. J.; Robertson, S. H., "A Theoretical Analysis of the Reaction Between Ethyl and Molecular Oxygen" Proc. Combust. Inst. 2000, 28, 1479-1486.
44. Miller, J. A.; Klippenstein, S. J., "The Reaction Between Ethyl and Molecular Oxygen: Further Analysis," Int. J. Chem. Kinet. 2001, in press.
45. Miller, J. A.; Parrish, C.; Brown, N. J. J. Phys. Chem. 1986, 90, 3339.
46. Klippenstein, S. J.; Wagner, A. F.; Dunbar, R. C.; Wardlaw, D. M.; Robertson, S. H.; Miller, J. A., Variflex Version 1.07 mt, December 24, 1999.
47. Frankcombe, T. J.; Smith, S. C.; Gates, K. E.; Robertson, S. H. Phys. Chem. Chem. Phys. 2000, 2, 793-803.
48. Bedanov, V. M.; Tsang, W.; Zachariah, M. R. J. Phys. Chem. 1995, 99, 11452-11457.
49. Tsang, W.; Bedanov, V.; Zachariah, M. R. Ber. Bunsenges. Phys. Chem. 1997, 491-499.
50. Venkatesh, P. K.; Dean, A. M ; Cohen, M. H., Carr, R. W. J. Chem. Phys. 1999, 111, 8313-8329.
51. Gates, K. E.; Robertson, S. H ; Smith, S. C.; Pilling, M. J.; Beasley, M. S.; Maschhoff, K. J. J. Phys. Chem. A 1997, 101, 5765-5769.
52. Barker, J. R. Chem. Phys. 1983, 77, 301.
53. Shi, J.; Barker J. R. Int. J. Chem. Kinet. 1990, 22, 187.
54. Blitz, M. A.; Beasley, M. S.; Pilling, M. J.; Robertson, S. A. Phys. Chem. Chem. Phys. 2000, 2, 805-812.
55. Tsang, W.; Mokrushin, V., "Mechanism and Rate Constants for 1, 3 Butadiene Decomposition," Proc. Combust. Inst. 2000, 28, 1717-1723.
56. Miller, J. A.; Chandler, D. W. J. Chem. Phys. 1986, 85, 4502.
57. Chandler, D. W.; Miller, J. A. J. Chem. Phys. 1984, 81, 445.
58. Widom, B. Science 1965, 148, 1555-1560.
59. Widom, B. J. Chem. Phys. 1971, 55, 44-52.
60. Widom, B. J. Chem. Phys. 1974, 61, 672-680.
61. Bartis, J. T.; Widom, B. J. Chem. Phys. 1974, 60, 3474-3482.
62. Anderson, E.; Bai, Z.; Bishof, C.; Demmel, J.; Dongarra, J.; DuCroz, J.; Greenbaum, A.; Hammerling, S.; McKenney, A.; Ostronchov, S.; Sorensen, D. LAPACK Users' Guide; SIAM: Philadelphia, PA, 1992.
63. Brown, P. N.; Byrne, G. D.; Hindmarsh, A. C. SIAM J. Sci. Stat. Comput. 1989, 10, 1038-1051.
64. Alkemade, U.; Homann, K. H. J. Phys. Chem. (Neue Folge) 1989, 161, 19-34.
65. Scherer, S.; Just, Th.; Frank, P., "High-Temperature Investigations on Pyrolytic Reactions of Propargyl Radicals," Proc. Combust. Inst. 2000, 28, 1511-1518.
66. Troe, J. J. Chem. Soc., Faraday Trans. 1994, 90, 2303-2317.
67. Just, Th. Proc. Combust. Inst. 1954, 25, 687-704,
68. Montroll, E. W.; Shuler, K. E. Adv. Chem. Phys. 1958, 1, 361.
69. Boyd, R. K. J. Chem. Phys. 1974, 60, 1214-1222.
70. Morter, C. L.; Farhat, S. K.; Adamson, J. D.; Glass, G. P.; Curl, R. F. J. Phys. Chem. 1994, 98, 7029-7035.
71. Ackermann, L.; Hippler, H.; Pagsberg, P.; Reihs, C.; Troe, J. J. Phys. Chem. 1990, 94, 5247-5251.