Multiple Excited States in a Two-State Crossing Model: Predicting Barrier Height Evolution for H + Alkene Addition Reactions

Journal of Physical Chemistry A

Volumn 104, Issue 19, 2000, Pages 4458-4468

  Clarke, James S ^a,b   Rypkema, Heather A ^a   Kroll, Jesse H ^a   Donahue, Neil M ^a   Anderson, James G ^a  

^a HARVARD UNIVERSITY   (United States)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0034682266     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp993051v     Document Type: Article

References (38)

1. Giese, B.; Angew. Chem., Int. Ed. Engl. 1983, 22, 753.
2. Carey, F. A.; Sundberg, R. J. Advanced Organic Chemistry. Part A: Structure and Mechanisms; Plenum Press: New York, 1990.
3. Seinfeld, J. H. et al. Rethinking the ozone problem in urban and regional air pollution; Technical Report; National Research Council, 1992.
4. Atkinson, R. J. Phys. Chem. Ref. Data 1997, 36, 75.
5. Atkinson, R.; Aschmann, S. M.; Fitz, D. R.; Winer, A. M.; Pitts, J. N. Int. J. Chem. Kinet. 1982, 14, 13.
6. Silver, D. M. J. Am. Chem. Soc. 1974, 96, 5959.
7. Pross, A. Theoretical and Physical Principles of Organic Reactivity; John Wiley and Sons: New York, 1995.
8. Donahue, N. M.; Clarke, J. S.; Anderson, J. G. J. Phys. Chem. 1998, 102, 3923.
9. Clarke, J. S.; Kroll, J. H.; Donahue, N. M.; Anderson, J. G. J. Phys. Chem. 1998, 102, 9847.
10. Wong, M. W.; Pross, A.; Radom, L. J. Am. Chem, Soc. 1993, 115, 11050.
11. Wong, M. W.; Pross, A.; Radom, L. J. Am. Chem. Soc. 1994, 116, 6284.
12. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
13. Melissas, V. A.; Truhlar, D. G. J. Chem. Phys. 1993, 99, 1013.
14. Shaik, S. S.; Hiberty, P. C. Adv. Quantum Chem. 1995, 26, 99.
15. Shaik, S. S.; Hiberty, P. C.; Lefour, J. M.; Ohanessian, G. J. Am. Chem. Soc., 1987, 109, 363.
16. Fukui, K.; Fujimoto, H. Bull. Chem. Soc. Jpn. 1968, 41, 1989.
17. Salem, L. J. Am. Chem. Soc. 1968, 90, 543.
18. Libit, L.; Hoffmann, R. J. Am. Chem. Soc. 1974, 96, 1370.
19. Abbatt, J. P. D.; Anderson, J. G. J. Phys. Chem. 1991, 95, 2382.
20. Engels, B.; Peyerimhoff, S. D. J. Phys. Chem. 1989, 93, 4462.
21. Engels, B.; Peyerimhoff, S. D.; Skell, P. S. J. Phys. Chem. 1989, 94, 1267.
22. Abbatt, J. P. D.; Demerjian, K. L.; Anderson, J. G. J. Phys. Chem. 1990, 94, 4566.
23. Donahue, N. M.; Clarke, J. S.; Demerjian, K. L.; Anderson, J. G. J. Phys. Chem. 1996, 100, 5821.
24. Clarke, J. S.; Kroll, J. H.; Rypkema, H. A.; Donahue, N. M.; Anderson, J. G. J. Phys. Chem., in press.
25. Lee, J. H.; Michael, J. V.; Payne, W. A.; Stief, L. J. J. Chem. Phys. 1978, 68, 1817.
26. Kyogoku, T.; Watanabe, T.; Tsunashima, S.; Sato, S. Bull. Chem. Soc. Jpn. 1981, 54, 2872.
27. Lightfoot, P. D.; Pilling, M. J. J. Phys. Chem. 1987, 91, 3373.
28. Harris, G. W.; Pitts, J. N. J. Chem. Phys. 1982, 77, 3994.
29. Mallard, W. G. NIST Chemical Kinetics Database; Technical Report 17; NIST, 1994.
30. Nicovich, J. M.; van Dijk, C. A.; Kreutter, K. D.; Wine, P. J. J. Phys. Chem. 1991, 95, 9890.
31. Seakins, P. W.; Pilling, M. J.; Niiranen, J. T.; Gutman, D.; Krasnoperov, L. N. J. Phys. Chem. 1992, 96, 9847.
32. Hanning-Lee, M. A.; Green, N. J. B.; Pilling, M. J.; Robertson, S. H. J. Phys. Chem. 1993, 97, 860.
33. Mallard, W. G. NIST chemistry Webbook: Technical Report 69; NIST. 1997. http://webbook.nist.gov/.
34. Pais, A. A. C. C.; Arnaut, L. G.; Formosinho, S. J. J. Chem. Soc., Perkin Trans. 2 1998, 2577.
35. Flicker, W. M.; Mosher, O. A.; Kuppermann, A. Chem. Phys. Lett. 1975, 36, 56.
36. Koerting, C. F.; Walzl, K. N.; Kuppermann, A. Chem. Phys. Lett. 1984, 109, 140.
37. Wendt, H. R.; Hunziker, H. E. J. Chem. Phys. 1984, 82, 717.
38. Lengsfield, B. H.; Siegbahn, P. E. M.; Liu, B. J. Chem. Phys. 1984, 81, 710.