Recovering a full dimensional quantum rate constant from a reduced dimensionality calculation: Application to the OH+CO→H+CO2 reaction

Journal of Chemical Physics

Volumn 105, Issue 6, 1996, Pages 2280-2286

  Dzegilenko, Fedor N ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000487811     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472096     Document Type: Article

References (39)

1. K. Kudla, G.C. Schatz, and A.F. Wagner, J. Chem. Phys. 95, 1635 (1991).
2. G.C. Schatz, M.S. Fitzcharles, and L.B. Harding, Faraday Discuss. Chem. Soc. 84, 359 (1987).
3. G.C. Schatz and J. Dyck, Chem. Phys. Lett. 188, 11 (1992).
4. M.I. Hernandez and D.C. Clary, J.Chem. Phys. 101, 2779 (1994).
5. D.C. Clary and G.C. Schatz, J. Chem. Phys. 99, 4578 (1993).
6. E.M. Goldfield, S.K. Gray, and G.C. Schatz, J. Chem. Phys. 102, 8807 (1995).
7. D.H. Zhang and J.H. Zhang, J. Chem. Phys. 103, 6512 (1995).
8. B.L. Baulsh and D.D. Drysdale, Combust. Flame 23, 215 (1974).
9. I.W.M. Smith and R. Zellner, J. Chem. Soc. Faraday Trans. 69, 1617 (1973); C.D. Johan, W.A. Mulac, and P. Zeglinski, J. Phys. Chem. 88, 4100 (1984); W.C. Gardiner, Jr., Acc. Chem. Res. 10, 326 (1977); R.R. Rabishankara and R.L. Thompson, Chem. Phys. Lett. 99, 377 (1983); J. Brunning, D.W. Derbyshire, I.W.M. Smith, and M.D. Williams, J. Chem. Soc. 84, 105 (1988); J.E. Spencer, H. Endo, and G.P. Glass, Proceeds of the Sixteenth International Symposium on Combustion (The Combustion Institute, Pittsburgh, PA, 1977), p. 829: D.L. Bauch, R.A. Cox, R.F. Hampson, Jr, J.A. Kerr, J. Troe, and R.W. Watson, J. Phys. Chem. Ref. Data 13, 1259 (1984).
10. I.W.M. Smith and R. Zellner, J. Chem. Soc. Faraday Trans. 69, 1617 (1973); C.D. Johan, W.A. Mulac, and P. Zeglinski, J. Phys. Chem. 88, 4100 (1984); W.C. Gardiner, Jr., Acc. Chem. Res. 10, 326 (1977); R.R. Rabishankara and R.L. Thompson, Chem. Phys. Lett. 99, 377 (1983); J. Brunning, D.W. Derbyshire, I.W.M. Smith, and M.D. Williams, J. Chem. Soc. 84, 105 (1988); J.E. Spencer, H. Endo, and G.P. Glass, Proceeds of the Sixteenth International Symposium on Combustion (The Combustion Institute, Pittsburgh, PA, 1977), p. 829: D.L. Bauch, R.A. Cox, R.F. Hampson, Jr, J.A. Kerr, J. Troe, and R.W. Watson, J. Phys. Chem. Ref. Data 13, 1259 (1984).
11. I.W.M. Smith and R. Zellner, J. Chem. Soc. Faraday Trans. 69, 1617 (1973); C.D. Johan, W.A. Mulac, and P. Zeglinski, J. Phys. Chem. 88, 4100 (1984); W.C. Gardiner, Jr., Acc. Chem. Res. 10, 326 (1977); R.R. Rabishankara and R.L. Thompson, Chem. Phys. Lett. 99, 377 (1983); J. Brunning, D.W. Derbyshire, I.W.M. Smith, and M.D. Williams, J. Chem. Soc. 84, 105 (1988); J.E. Spencer, H. Endo, and G.P. Glass, Proceeds of the Sixteenth International Symposium on Combustion (The Combustion Institute, Pittsburgh, PA, 1977), p. 829: D.L. Bauch, R.A. Cox, R.F. Hampson, Jr, J.A. Kerr, J. Troe, and R.W. Watson, J. Phys. Chem. Ref. Data 13, 1259 (1984).
12. I.W.M. Smith and R. Zellner, J. Chem. Soc. Faraday Trans. 69, 1617 (1973); C.D. Johan, W.A. Mulac, and P. Zeglinski, J. Phys. Chem. 88, 4100 (1984); W.C. Gardiner, Jr., Acc. Chem. Res. 10, 326 (1977); R.R. Rabishankara and R.L. Thompson, Chem. Phys. Lett. 99, 377 (1983); J. Brunning, D.W. Derbyshire, I.W.M. Smith, and M.D. Williams, J. Chem. Soc. 84, 105 (1988); J.E. Spencer, H. Endo, and G.P. Glass, Proceeds of the Sixteenth International Symposium on Combustion (The Combustion Institute, Pittsburgh, PA, 1977), p. 829: D.L. Bauch, R.A. Cox, R.F. Hampson, Jr, J.A. Kerr, J. Troe, and R.W. Watson, J. Phys. Chem. Ref. Data 13, 1259 (1984).
13. I.W.M. Smith and R. Zellner, J. Chem. Soc. Faraday Trans. 69, 1617 (1973); C.D. Johan, W.A. Mulac, and P. Zeglinski, J. Phys. Chem. 88, 4100 (1984); W.C. Gardiner, Jr., Acc. Chem. Res. 10, 326 (1977); R.R. Rabishankara and R.L. Thompson, Chem. Phys. Lett. 99, 377 (1983); J. Brunning, D.W. Derbyshire, I.W.M. Smith, and M.D. Williams, J. Chem. Soc. 84, 105 (1988); J.E. Spencer, H. Endo, and G.P. Glass, Proceeds of the Sixteenth International Symposium on Combustion (The Combustion Institute, Pittsburgh, PA, 1977), p. 829: D.L. Bauch, R.A. Cox, R.F. Hampson, Jr, J.A. Kerr, J. Troe, and R.W. Watson, J. Phys. Chem. Ref. Data 13, 1259 (1984).
14. I.W.M. Smith and R. Zellner, J. Chem. Soc. Faraday Trans. 69, 1617 (1973); C.D. Johan, W.A. Mulac, and P. Zeglinski, J. Phys. Chem. 88, 4100 (1984); W.C. Gardiner, Jr., Acc. Chem. Res. 10, 326 (1977); R.R. Rabishankara and R.L. Thompson, Chem. Phys. Lett. 99, 377 (1983); J. Brunning, D.W. Derbyshire, I.W.M. Smith, and M.D. Williams, J. Chem. Soc. 84, 105 (1988); J.E. Spencer, H. Endo, and G.P. Glass, Proceeds of the Sixteenth International Symposium on Combustion (The Combustion Institute, Pittsburgh, PA, 1977), p. 829: D.L. Bauch, R.A. Cox, R.F. Hampson, Jr, J.A. Kerr, J. Troe, and R.W. Watson, J. Phys. Chem. Ref. Data 13, 1259 (1984).
15. I.W.M. Smith and R. Zellner, J. Chem. Soc. Faraday Trans. 69, 1617 (1973); C.D. Johan, W.A. Mulac, and P. Zeglinski, J. Phys. Chem. 88, 4100 (1984); W.C. Gardiner, Jr., Acc. Chem. Res. 10, 326 (1977); R.R. Rabishankara and R.L. Thompson, Chem. Phys. Lett. 99, 377 (1983); J. Brunning, D.W. Derbyshire, I.W.M. Smith, and M.D. Williams, J. Chem. Soc. 84, 105 (1988); J.E. Spencer, H. Endo, and G.P. Glass, Proceeds of the Sixteenth International Symposium on Combustion (The Combustion Institute, Pittsburgh, PA, 1977), p. 829: D.L. Bauch, R.A. Cox, R.F. Hampson, Jr, J.A. Kerr, J. Troe, and R.W. Watson, J. Phys. Chem. Ref. Data 13, 1259 (1984).
16. J. Wolfrum, Faraday Discuss. Chem. Soc. 84, 191 (1987): Spectrochim. Acta Part A 46, 567 (1991); M.J. Frost, P. Sharkley, and I.W.M. Smith, Faraday Discuss. Chem. Soc. 91, 305 (1991).
17. J. Wolfrum, Faraday Discuss. Chem. Soc. 84, 191 (1987): Spectrochim. Acta Part A 46, 567 (1991); M.J. Frost, P. Sharkley, and I.W.M. Smith, Faraday Discuss. Chem. Soc. 91, 305 (1991).
18. J. Wolfrum, Faraday Discuss. Chem. Soc. 84, 191 (1987): Spectrochim. Acta Part A 46, 567 (1991); M.J. Frost, P. Sharkley, and I.W.M. Smith, Faraday Discuss. Chem. Soc. 91, 305 (1991).
19. J.K. Rice and A.P. Baronavsky, J. Chem. Phys. 94, 1006 (1991); S.L. Nickolaisen, H.E. Cartland, and C. Wittig, ibid. 96, 4378 (1992); C.R. Quick and J.J. Tiee, Chem. Phys. Lett. 100, 223 (1983).
20. J.K. Rice and A.P. Baronavsky, J. Chem. Phys. 94, 1006 (1991); S.L. Nickolaisen, H.E. Cartland, and C. Wittig, ibid. 96, 4378 (1992); C.R. Quick and J.J. Tiee, Chem. Phys. Lett. 100, 223 (1983).
21. J.K. Rice and A.P. Baronavsky, J. Chem. Phys. 94, 1006 (1991); S.L. Nickolaisen, H.E. Cartland, and C. Wittig, ibid. 96, 4378 (1992); C.R. Quick and J.J. Tiee, Chem. Phys. Lett. 100, 223 (1983).
22. N.F. Scherer, L.P. Knundhar, R.B. Bernstein, and A.M. Zewail, J. Chem. Phys. 87, 1451 (1987): N.F. Scherer, C. Sipes, R.B. Bernstein, and A.H. Zewail. ibid. 92, 5239 (1990); C. Wittig, S. Sharpe, and R.A. Beaudet, Acc. Chem. Res. 21 341 (1988); S.I. Ionov, G.A. Brucker, C. Jaques, L. Valachovic, and C. Wittig, J. Chem. Phys. 97, 9486 (1992).
23. N.F. Scherer, L.P. Knundhar, R.B. Bernstein, and A.M. Zewail, J. Chem. Phys. 87, 1451 (1987): N.F. Scherer, C. Sipes, R.B. Bernstein, and A.H. Zewail. ibid. 92, 5239 (1990); C. Wittig, S. Sharpe, and R.A. Beaudet, Acc. Chem. Res. 21 341 (1988); S.I. Ionov, G.A. Brucker, C. Jaques, L. Valachovic, and C. Wittig, J. Chem. Phys. 97, 9486 (1992).
24. N.F. Scherer, L.P. Knundhar, R.B. Bernstein, and A.M. Zewail, J. Chem. Phys. 87, 1451 (1987): N.F. Scherer, C. Sipes, R.B. Bernstein, and A.H. Zewail. ibid. 92, 5239 (1990); C. Wittig, S. Sharpe, and R.A. Beaudet, Acc. Chem. Res. 21 341 (1988); S.I. Ionov, G.A. Brucker, C. Jaques, L. Valachovic, and C. Wittig, J. Chem. Phys. 97, 9486 (1992).
25. N.F. Scherer, L.P. Knundhar, R.B. Bernstein, and A.M. Zewail, J. Chem. Phys. 87, 1451 (1987): N.F. Scherer, C. Sipes, R.B. Bernstein, and A.H. Zewail. ibid. 92, 5239 (1990); C. Wittig, S. Sharpe, and R.A. Beaudet, Acc. Chem. Res. 21 341 (1988); S.I. Ionov, G.A. Brucker, C. Jaques, L. Valachovic, and C. Wittig, J. Chem. Phys. 97, 9486 (1992).
26. M. Alagia, N. Balucani, P. Casavecchia, D. Stranges, and G.G. Volpi, J. Chem. Phys. 98, 8341 (1993).
27. J.M. Bowman, Adv. Chem. Phys. 65, 61 (1985).
28. J.M. Bowman, A.F. Wagner, in Theory of Chemical Reaction Dynamics, edited by D.C. Clary (Reidel, Dordrecht, 1986), p. 47.
29. J.M. Bowman, J. Phys. Chem. 95, 4960 (1991).
30. J.M. Bowman and D. Wang, In Advances in Molecular Vibration and Collision Dynamics, edited by J.M. Bowman (JAI, Greenwich, 1994), Vol. II B, Chap. 5.
31. R.B. Walker and E.F. Hayes, In Theory of Chemical Reaction Dynamics, edited by D.C. Clary (Reidel, Dordrecht, 1986), p. 105.
32. E.F. Hayes, P. Pendergast, and R.B. Walker, In Advances in Molecular Vibrations and Collision Dynamics, edited by J.M. Bowman (JAI, Greenwich, 1994), Vol. II A, Chap. 3.
33. A. Ohsaki and H. Nakamura, Phys. Rep. 187, 1 (1990).
34. S. Takada, K-L Tsuda, A. Ohsaki, and H. Nakamura, In Advances in Molecular Vibrations and Collision Dynamics, edited by J.M. Bowman (JAI, Greenwich, 1994), Vol. II A, Chap. 9.
35. D. Wang and J.M. Bowman, J. Phys. Chem. 88, 7994 (1994).
36. W.H. Miller, J. Chem. Phys. 65, 2216 (1976).
37. P. Pechukas, In Dynamics of Molecular Collisions, edited by W.H. Miller (Plenum, New York, 1976), Part B, Chap. 6.
38. C. Leforestier and W.H. Miller, J. Chem. Phys. 100, 733 (1994).
39. E.W.O. Diau, A.M. Mebel, and M.C. Lin (unpublished).