Potential energy surfaces for CH bond cleavage reactions

Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics

Volumn 101, Issue 3, 1997, Pages 363-371

  Harding, Lawrence B ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

Elementary reactions; Quantum mechanics; Radicals

Indexed keywords

EID: 33646950423     PISSN: 0940483X     EISSN: None     Source Type: Journal    
DOI: 10.1002/bbpc.19971010308     Document Type: Article

References (40)

1. L.B. Harding, R. Guadagnini, and G.G. Schatz, J. Phys. Chem. 97, 5472 (1993).
2. A.F. Wagner and L.B. Harding, ACS Symposium Series 502, 48 (1992).
3. J.H. Kiefer, P.S. Mudipali, A.F. Wagner, and L.B. Harding, J. Chem. Phys. 705, 8075 (1996).
4. P. Pulay, W. Meyer, and J.E. Boggs, J. Chem. Phys. 68, 5077 (1978).
5. D.L. Gray and A.G. Robiette, Mol. Phys. 37, 1901 (1979).
6. R. J. Duchovic, W.L. Hase, H.B. Schlegel, M.J. Frisch, and K. Ragavachari, Chem. Phys. Lett. 89, 120 (1982).
7. R.J. Duchovic, W.L. Hase, and H.B. Schlegel, J. Phys. Chem. 55, 1339 (1984).
8. S. Peyerimhoff, M. Lewerenz, and M. Quack, Chem. Phys. Lett. 709, 563 (1984).
9. M. Lewerenz and M. Quack, Chem. Phys. 55, 5408 (1988).
10. F.B. Brown and D.G. Truhlar, Chem. Phys. Lett. 773, 441 (1985).
11. D.M. Hirst, Chem. Phys. Lett. 722, 225 (1985).
12. M. Sironi, D.L. Cooper, J. Gerratt, and M. Raimondi, J. Am. Chem. Soc. 772, 5054 (1990).
13. M. Quack and J. Troe, Ber. Bunsenges. Phys. Chem. 57, 329 (1977).
14. L.M. Raff, R. Viswanathan, and D.L. Thompson, J. Chem. Phys. 50, 6141 (1984).
15. W.L. Hase, S.L. Mondro, R.J. Duchovic, and D.M. Hirst, J. Am. Chem. Soc. 70P, 2916 (1987).
16. C.J. Cobos and J. Troe, Chem. Phys. Lett. 773, 419 (1985).
17. J.F. LeBIanc and P.D. Pacey, J. Chem. Phys. 53, 4511 (1985).
18. C.J. Cobos, J. Chem. Phys. 85, 5644 (1986).
19. E.E. Aubanel and D.M. Wardlaw, J. Phys. Chem. 93, 3117 (1989).
20. X. Hu and W.L. Hase, J. Chem. Phys. 95, 8073 (1991).
21. J. Takahashi, T. Momose, and T. Shida, Bull. Chem. Soc. 67, 74 (1994).
22. D.N. Shin, Y.S. Yoo, C.W. Park, J.W. Hahn, and K. Song, Chem. Phys. Lett. 258, 613 (1996).
23. M. Horn, M. Oswald, R. Oswald, and P. Botschwina, Der. Bunsenges. Phys. Chem. 99, 323 (1995).
24. R. Hartig, J. Troe, and H.Gg. Wagner, 13th International Symposium on Combustion, p. 147, Combustion Institute, Pittsburgh, 1969.
25. M.J. Pilling and J.A. Robertson, Chem. Phys. Lett. 33, 336 (1975).
26. M.J. Pilling, J.A. Robertson, and G.J. Rogers, Int. J. Chem. Kinet. 8, 883 (1976).
27. J.T. Cheng, Y.S. Lee, and C.T. Yeh, J. Phys. Chem. 81, 687 (1977).
28. J.T. Cheng and C.T. Yeh, J. Phys. Chem. 81, 1982 (1977).
29. R. Patrick, M.J. Pilling, and G.J. Rogers, Chem. Phys. 53, 279 (1980).
30. T. J. Sworski, C. J. Hochanadel, and P. J. Ogren, J. Phys. Chem. 84, 129 (1980).
31. K.R. Ryan, I.C. Plumb, Plasma Chem. Plasma Proc. 4, 141 (1984).
32. C.-P. Tsai and D.L. McFadden, J. Phys. Chem. 93, 2471 (1989).
33. K. Hoyermann, private communication.
34. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
35. R.A. Kendall, T.H. Dunning, Jr., and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992).
36. D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
37. R. Shepard, I. Shavitt, R.M. Pitzer, D.C. Comeau, M. Pepper, H. Lischka, P.O. Szalay, R. Ahlrichs, F.B. Brown, and J.-G. Zhao, Int. J. Quantum Chem. S22, 149 (1988).
38. O.A. Natanson, B.C. Garrett, T. Truong, T. Joseph, and D.G. Truhlar, J. Chem. Phys. 94, 7875 (1991).
39. C.F. Jackeis, Z. Gu, and D.G. Truhlar, J. Chem. Phys. 702,3188 (1995).
40. J. Espinosa-Garcia and J.C. Corchado, J. Phys. Chem. 100, 16561 (1996).