Photodissociation of acetaldehyde, CH3CHO → CH4 + CO: Direct ab initio dynamics study

Journal of Physical Chemistry A

Volumn 106, Issue 47, 2002, Pages 11415-11421

  Kurosaki, Yuzuru ^a   Yokoyama, Keiichi ^a  

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

QUANTUM NUMBERS;

MOLECULAR DYNAMICS; PHOTODISSOCIATION; QUANTUM THEORY; REACTION KINETICS; SURFACE CHEMISTRY;

ALDEHYDES;

EID: 0037191532     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020998f     Document Type: Article

References (52)

1. Calvert, J.G.; Pitts, J.N., Jr. Photochemistry; Wiley: New York, 1966.
2. (a) Houston, P.L.; Moore, C.B. J. Chem. Phys. 1976, 65, 757.
3. (b) Ho, P.; Bamford, D.J.; Buss, R.J.; Lee, Y.T.; Moore, C.B. J. Chem. Phys. 1982, 76, 3630.
4. (c) Debarre, D.; Lefrebvre, M.; Pealat, M.; Taran, J.-P. E. J. Chem. Phys. 1985, 83, 4476.
5. (d) Bamford, D.J.; Filseth, S.V.; Foltz, M.F.; Hepburn, J.W.; Moore, C.B. J. Chem. Phys. 1985, 82, 3032.
6. (e) Guyer, D.R.; Polik, W.F.; Moore, C.B. J. Chem. Phys. 1986, 84, 6519.
7. (f) Butenhoff, T.J.; Carleton, K.L.; Moore, C.B. J. Chem. Phys. 1990, 92, 377.
8. (g) van Zee, R.D.; Foltz, M.F.; Moore, C.B. J. Chem. Phys. 1993, 99, 1664.
9. (a) Goddard, J.D.; Schaefer, H.F., III. J. Chem. Phys. 1979, 70, 5117.
10. (b) Harding, L.B.; Schlegel, H.B.; Krishnan, R.; Pople, J.A. J. Phys. Chem. 1980, 84, 3394.
11. (c) Dupuis, M.; Lester, W.A.; Lengsfield, B. H.; Liu, B. J. Chem. Phys. 1983, 79, 6167.
12. (d) Feller, D.; Dupuis, M.; Garret, B.C. J. Chem. Phys. 2000, 113, 218.
13. (e) Schinke, R. Annu. Rev. Phys. Chem. 1988, 39, 39.
14. (f) Miller, W.H.; Hernandez, R.; Handy, N.C.; Jayatilaka, D.; Willetts, A. Chem. Phys. Lett. 1990, 172, 62.
15. (g) Chen, W.; Hase, W.L.; Schlegel, H.B. Chem. Phys. Lett. 1994, 228, 436.
16. (h) Peslherbe, G.H.; Hase, W.L. J. Chem. Phys. 1996, 104, 7882.
17. (i) Sung, B.J.; Kim, M.S. J. Chem. Phys. 2000, 113, 3098.
18. (j) Li, X.; Millam, J.M.; Schlegel, H.B. J. Chem. Phys. 2000, 113, 10062.
19. (a) Hansen, D.A.; Lee, E.K.C. J. Chem. Phys. 1975, 63, 3272.
20. (b) Horowitz, A.; Kershner, C.J.; Calvert, J.G. J. Phys. Chem. 1982, 86, 3094.
21. (c) Horowitz, A.; Calvert, J.G. J. Phys. Chem.1982, 86, 3105.
22. (d) Speiser, S.; Pfeiffer, W.F.; Atkinson, G.H. Chem. Phys. Lett. 1982, 93, 480.
23. (e) Noble, M.; Lee, E.K.C. J. Chem. Phys. 1984, 80, 134.
24. (f) Noble, M.; Lee, E.K.C. J. Chem. Phys. 1984, 81, 1632.
25. (g) Ohta, N.; Baba, H. J. Phys. Chem. 1986, 90, 2654.
26. (h) Kono, T.; Takayanagi, M.; Nishiya, T.; Hanazaki, I. Chem. Phys. Lett. 1993, 201, 166.
27. (i) Kono, T.; Takayanagi, M.; Hanazaki, I. J. Phys. Chem. 1993, 97, 12793.
28. (j) Terentis, A.C.; Stone, M.; Kable, S.H. J. Phys. Chem. 1994, 98, 10802.
29. (k) Lee, S.-H.; Chen, I.-C. J. Chem. Phys. 1996, 105, 4597.
30. (l) Gejo, T.; Bitto, H.; Huber, J.R. Chem. Phys. Lett. 1996, 261, 443.
31. (m) Lee, S.-H.; Chen, I.-C. Chem. Phys. 1997, 220, 175.
32. (n) Leu, G.-H.; Huang, C.-L.; Lee, S.-H.; Lee, Y.-C.; Chen; I.-C. J. Chem. Phys. 1998, 109, 9340.
33. (o) Gherman, B.F.; Friesner, R.A.; Wong, T.-H.; Min, Z.; Bersohn, R. J. Chem. Phys. 2001, 114, 6128.
34. (a) Yadav, J.S.; Goddard, J.D. J. Chem. Phys. 1986, 84, 2682.
35. (b) Smith, B.J.; Nguyen, M.T.; Bouma, W.J.; Radom, L. J. Am. Chem. Soc. 1991, 113, 6452.
36. (c) Martell, J.M.; Yu, H.; Goddard, J.D. Mol. Phys. 1997, 92, 497.
37. (d) King, R.A.; Allen, W.D.; Schaefer, H.F., III. J. Chem. Phys. 2000, 112, 5585.
38. (a) Head-Gordon, M.; Pople, J.A.; Frisch, M.J. Chem. Phys. Lett. 1988, 153, 503.
39. (b) Frisch, M.J.; Head-Gordon, M.; Pople, J.A. Chem. Phys. Lett. 1990, 166, 275.
40. (c) Frisch, M.J.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1990, 166, 281.
41. Dunning, T.H., Jr. J. Chem. Phys. 1989, 90, 1007.
42. (a) Krishnan, R.; Pople, J.A. Int. J. Quantum Chem. 1978, 14, 91.
43. (b) Krishnan, R.; Frisch, M.J.; Pople, J.A. J. Chem. Phys. 1980, 72, 4244.
44. Pople, J.A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
45. (a) Fukui, K. J. Phys. Chem. 1970, 74, 4161.
46. (b) Gonzalez, C.; Schlegel, H.B. J. Chem. Phys. 1989, 90, 2154.
47. (c) Gonzalez, C.; Schlegel, H.B. J. Phys. Chem. 1990, 94, 5523.
48. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O., Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Andres, J.L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
49. (a) Millam, J.M.; Bakken, V.; Chen, W.; Hase, W.L.; Schlegel, H.B. J. Chem. Phys. 1999, 111, 3800.
50. (b) Bakken, V.; Millam, J.M.; Schlegel, H.B. J. Chem. Phys. 1999, 111, 8773.
51. Kilb, R.W.; Lin, C.C.; Wilson, E.B., Jr. J. Chem. Phys. 1957, 26, 1695.
52. Afeefy, H.Y.; Liebman, J.F.; Stein, S.E. "Neutral Thermochemical Data" in NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Linstrom, P.J., Mallard, W.G., Eds.; July 2001, National Institute of Standards and Technology, Gaithersburg, MD, 20899 (http://webbook.nist.gov).