Sensitivity of molecular dynamics unimolecular rate calculations to defects in the potential-energy surface

Journal of the Chemical Society - Faraday Transactions

Volumn 92, Issue 8, 1996, Pages 1297-1304

  Shen, DeLin ^a   Pritchard, Huw O ^a  

^a YORK UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748599003     PISSN: 09565000     EISSN: None     Source Type: Journal    
DOI: 10.1039/ft9969201297     Document Type: Article

References (39)

1. L. I. Schiff, Quantum Mechanics, McGraw-Hill, New York, 1955, p. 25.
2. e.g. L. Pauling and E. B. Wilson, Introduction to Quantum Mechanics, McGraw-Hill, New York, 1935, p. 76.
3. C. Cohen-Tannoudji, B. Diu and F. Laloë, Quantum Mechanics, Wiley, New York, 1977, pp. 240-244 and p. 314.
4. A. W. Yau and H. O. Pritchard, Can. J. Chem., 1979, 57, 1731.
5. L. K. Cohen and H. O. Pritchard, J. Phys. Chem., 1986, 90, 990.
6. D. Shen and H. O. Pritchard, J. Phys. Chem., 1994, 98, 1743.
7. D. L. Bunker and W. L. Hase, J. Chem. Phys., 1973, 59, 4621.
8. B. G. Sumpter and D. L. Thompson, J. Chem. Phys., 1987, 87, 5809.
9. J. I. Steinfeld, J. S. Francisco and W. L. Hase, Chemical Kinetics and Dynamics, Prentice Hall, Englewood Cliffs, 1989, pp. 328-330.
10. F. W. Schneider and B. S. Rabinovitch, J. Am. Chem. Soc., 1963, 85, 2365.
11. K. J. Laidler and M. C. King, J. Phys. Chem., 1983, 87, 2657.
12. H. O. Pritchard, Quantum Theory of Unimolecular Reactions, Cambridge University Press, Cambridge, 1984.
13. W. Forst, Chem. Phys. Lett., 1994, 231, 43.
14. H. W. Schranz, L. M. Raff and D. L. Thompson, J. Chem. Phys., 1991, 94, 4219;
15. H. W. Schranz, L. M. Raff and D. L. Thompson, J. Chem. Phys., 1991, 95, 106;
16. Chem. Phys. Lett., 1991, 182, 455.
17. Th. D. Sewell, D. L. Thompson and R. D. Levine, J. Phys. Chem., 1992, 96, 8006.
18. W-T. Chan, D. Shen and H. O. Pritchard, J. Chem. Soc., Faraday Trans., 1995, 91, 1717.
19. D. Shen and H. O. Pritchard, Int. J. Chem. Kinet., 1994, 26, 729.
20. D. Shen and H. O. Pritchard, Mol. Phys., 1993, 80, 1135.
21. H. A. Bethe and E. E. Salpeter, Quantum Mechanics of One- and Two-Electron Atoms, Academic Press, New York, 1957, pp. 181-182.
22. W. J. Duffin, Electricity and Magnetism, McGraw-Hill, New York, 1973, pp. 178-179.
23. M. Berblinger and C. Schlier, J. Chem. Phys., 1994, 101, 4750.
24. H. O. Pritchard, J. Phys. Chem., 1988, 92, 7257.
25. J. M. Bowman, B. Gadzy and Q. Sun, J. Chem. Phys., 1989, 91, 2859.
26. W. H. Miller, W. L. Hase and C. L. Darling, J. Chem. Phys., 1989, 91, 2868.
27. D. Shen, W-T. Chan and H. O. Pritchard, J. Chem. Soc., Faraday Trans., 1995, 91, 3747.
28. W. L. Hase, personal communication.
29. W. L. Hase, R. J. Wolfe and C. S. Sloane, J. Chem. Phys., 1979, 71, 2911.
30. P. J. Robinson and K. A. Holbrook, Unimolecular Reactions, Wiley-Interscience, London, 1972, Fig. 2.5, p. 39.
31. S. Jain, S. Bleher and R. S. Dumont, J. Chem. Phys., 1993, 99, 7793.
32. F. E. Budenholzer, M. Y. Chang and K. C. Huang, J. Phys. Chem., 1994, 98, 12501.
33. C. Zuhrt, L. Zülicke and X. Chapuisat, Chem. Phys., 1992, 166, 1.
34. W. Forst, Theory of Unimolecular Reactions, Academic Press, New York, 1973, pp. 105 and 125.
35. B. M. Rice, J. Grosh and D. L. Thompson, J. Chem. Phys., 1995, 102, 8790.
36. A. J. Marks J. Chem. Phys., 1994, 100, 8096.
37. P. Saxe, Y. Yamaguchi, P. Pulay and H. F. Schaefer, J. Am. Chem. Soc., 1980, 102, 3718.
38. K. V. Reddy and M. J. Berry, Discuss. Faraday Soc., 1979, 67, 188.
39. S. Hassoon, N. Rajapakse and D. L. Snavely, J. Phys. Chem., 1992, 96, 2576.