A quantum model of restricted vibrational energy flow on the way to the transition state in unimolecular reactions

Molecular Physics

Volumn 106, Issue 2-4, 2008, Pages 433-442

  Leitner, David M ^a   Gruebele, Martin ^b  

^a UNIVERSITY OF NEVADA   (United States)

^b UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

Conformers; IVR; RRKM theory; Scaling laws; State space

Indexed keywords

ESTIMATION; QUANTUM THEORY; REACTION KINETICS; SCALING LAWS; STATE SPACE METHODS;

INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION (IVR); UNIMOLECULAR REACTIONS; VIBRATIONAL ENERGY FLOW;

MOLECULAR VIBRATIONS;

EID: 42149120769     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970701854789     Document Type: Article

References (53)

1. H.A. Kramers, Physica 7, 284 (1940).
2. D.G. Truhlar, W.L. Hase, and J.T. Hynes, J. Phys. Chem. 87, 2664 (1983).
3. W.H, Miller, Chem. Rev. 87, 19 (1987).
4. S. Nordholm, Chem. Phys. 137, 109 (1989).
5. D. Leitner, Adv. Chem. Phys. 130B, 205 (2005).
6. R.A. Marcus, J. Chem. Phys. 20, 359 (1952).
7. T. Baer and W.L. Hase, Unimolecular Reaction Dynamics. (Oxford University Press, New York, 1996).
8. J. Jonas, Ace. Chem. Res. 17, 00 (1964).
9. A. Meyer, J. Schroeder, and J. Troe, J. Phys. Chem, A. 103, 10528 (1999).
10. G.R. Fleming, S.H. Courtney, and M.W. Balk, J. Statist. Phys. 42, 83 (1986).
11. S.J. Singer, R.A. Kuharski, and D. Chandler, J. Phys. Chem. 90, 6015 (1986).
12. D.M. Leitner and P.G. Wolynes, Chem. Phys. Lett. 280, 411 (1997).
13. R.E. Weston and J.R. Barker, J. Phys. Chem. A 110, 7888 (2006).
14. A.A. Stuchebrukhov, Sov. Phys. JETP 64, 1195 (1986).
15. D.E. Logan and P.G. Wolynes, J. Chem. Phys. 93, 4994 (1990).
16. D.M. Leitner, B. Levine, J. Quenneville, et al., J. Phys. Chem. 107, 10706 (2003).
17. D.M. Leitner, Int. J. Quant. Chem, 75, 523 (1999).
18. A. Chirokolava, D.S. Perry, O.V. Boyarkin, et al., J. Chem. Phys. 113, 10068 (2000).
19. S. Lee, M. Engel, and. M. Gruebele, Chem. Phys. Lett. 420, 151 (2006).
20. D.A. Mcwhorter, E. Hudspeth, and B.H. Pate, J. Chem. Phys. 110, 2000 (1999).
21. B. Pate, Spectroscopy and isomerization dynamics of heptanal, 2007.
22. S.H. Northrup and J.T. Hynes, J. Chem. Phys. 73, 2700 (1980).
23. T. Oka, J. Chem. Phys. 47, 5410 (1967).
24. W.J. Bullock, D.K. Adams, and W.D. Lawrance, J. Chem. Phys. 93, 3085 (1990).
25. D. Madsen, R. Pearman, and M. Gruebele, J. Chem. Phys. 106, 5874 (1997).
26. A.A. Stuchebrukhov, M.V. Kuzmin, V.N. Bagratashvili, et al., Chem. Phys. 107, 429 (1986).
27. D.M. Leitner and P.G. Wolynes, Chem. Phys. 329, 163 (2006).
28. J.R. Clarkson, J.M. Herbert, and T.S. Zwier, J. Chem. Phys. 126, 134306 (2007).
29. FA. Lindemann, Trans. Faraday Soc. 17, 598 (1922).
30. S. Schofield and P.G. Wolynes, J. Chem. Phys. 98, 1123 (1993).
31. SA. Schofield and P.G. Wolynes, J. Phys. Chem. 99, 2753 (1995).
32. V. Wong and M. Gruebele, J. Phys. Chem. 103, 10083 (1999).
33. G.M. Stewart and J.D. Mcdonald, J. Chem. Phys. 78, 3907 (1983).
34. D.M. Leitner and P.G. Wolynes, Chem. Phys. Lett. 258, 18 (1996).
35. E.L. Sibert and M. Gruebele, J. Chem, Phys. 124, 024317 (2006).
36. R. Bigwood, M. Gruebele, D.M. Leitner, et al., Proc. Natn. Acad. Sci. U.S.A. 95, 5960 (1998).
37. J.C. Crane, H. Nam, H. Clauberg, et al., J. Phys. Chem. 102, 9433 (1998).
38. J.E. Gambogi, J.H. Timmermans, K.K. Lehmann, et al., J. Chem. Phys. 99, 9314 (1993).
39. R. Bigwood and M. Gruebele, Chem. Phys. Lett. 235, 604 (1995).
40. A.A. Stuchebrukhov, A. Mehta, and RA. Marcus, J. Phys. Chem, 97, 12491 (1993).
41. F. Remacle and R.D. Levine, J. Chem. Phys. 98, 2144 (1993).
42. F. Remacle and R.D. Levine, J. Phys. Chem. 95, 7124 (1991).
43. R. Pearman and M. Gruebele, Z. Phys. Chem. 214, 1439 (2000).
44. J.K. Agbo, D.M. Leitner, E.M. Myshakin, et al., 3. Chem. Phys. 127, 064315 (2007).
45. T.N. Clasp and D.S. Perry, J. Chem. Phys. 125, 104313 (2006).
46. D.M. Leitner, Phys. Rev. E 48, 2596 (1993).
47. JA. Fisher, L.H. Xu, R.D. Suenram, et al., J. Molec. Struct. 795, 143 (2006).
48. J.C. Keske and B.H. Pate, Ann. Rev. Phys. Chem. 51, 323 (2000).
49. D.M. Leitner and P.G. Wolynes, J. Chem. Phys. 105, 11226 (1996).
50. R. Hernandez, W.H. Miller, C.B. Moore, et al., J. Chem. Phys. 99, 950 (1993).
51. S.A. Schofield and P.G. Wolynes, J. Chem. Phys. 100, 350 (1994).
52. J.C. Keske, F.S. Rees, R.D. Suenram, et al., Phys. Chem. Chem. Phys. 5, 1599 (2003).
53. S.A.B. Solina, J.P. O'brien, R.W. Field, et al., J. Phys. Chem. 100, 7797 (1996).