Ab initio studies for the photodissociation mechanism of hydroxyacetone

Journal of Computational Chemistry

Volumn 24, Issue 8, 2003, Pages 931-938

  Wu, Yong ^a,b   Xie, Daiqian ^a,b   Xue, Ying ^b  

^a NANJING UNIVERSITY   (China)

^b SICHUAN UNIVERSITY   (China)

Author keywords

Ab initio CASSCF calculation; Hydroxyacetone; Intersystem crossing; Norrish type I reaction; Photodissociation

Indexed keywords

ACETONE; COMPUTATIONAL METHODS; ELECTRON ENERGY LEVELS; POTENTIAL ENERGY;

HYDROXYACETONE;

PHOTODISSOCIATION;

EID: 0038030929     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10264     Document Type: Article

References (31)

1. Bortolus, P.; Monti, S. Adv Photochem 1985, 21, 218.
2. Schinke, R. Annu Rev Phys Chem 1988, 39, 39.
3. Rowland, F. S. Annu Rev Phys Chem 1991, 42, 731.
4. Sato, H. Chem Rev 2001, 101, 2687.
5. Klessinger, M.; Michl, J. Excited States and Photochemistry of Organic Molecules; VCH: New York, 1995.
6. Liu, D.; Fang, W. H.; Fu, X. Y. Chem Phys Lett 2000, 325, 86.
7. Reinsch, M.; Klessinger, M. J Phys Org Chem 1990, 3, 81.
8. Setokuchi, O.; Simizu, Y. Chem Phys Lett 1998, 284, 19.
9. Haas, Y. Spectrochim Acta Part A 1990, 46, 541.
10. Farmanara, P.; Stert, V.; Radloff, W. Chem Phys Lett 2000, 320, 697.
11. Warneck, P. Atmos Environ 2001, 35, 5773.
12. Diau, E. W.; Kötting, C.; Zewail, A. H. Chemphyschem 2002, 2, 273.
13. Diau, E. W.; Kötting, C.; Zewail, A. H. Chemphyschem 2002, 3, 57.
14. Hirst, J. D.; Hirst, D. M.; Brooks, C. L., III. J Phys Chem 1996, 100, 13487.
15. Ding, W. J.; Fang, W. H.; Liu, R. Z. Chem Phys Lett 2002, 351, 9.
16. Suter, H. U.; Huber, J. R.; Ha, T. K. Chem Phys Lett 1999, 311, 474.
17. North, S. W.; Marr, A. J.; Furlan, A.; Hall, G. E. J Phys Chem A 1997, 101, 9224.
18. Okada, K.; Saito, K. J Phys Chem 1995, 99, 13168.
19. So, S. P. Chem Phys Lett 1997, 270, 363.
20. Sumathi, R.; Nguyen, M. T. J Phys Chem A 1998, 102, 412.
21. Cui, Q.; Morokuma, K. J Chem Phys 1997, 107, 4951.
22. Kaledin, A. L.; Seong, J.; Morokuma, K. J Phys Chem A 2001, 105, 2731.
23. Orlando, J. J.; Tyndall, G. S.; Fracheboud, J. M. Atmos Environ 1999, 33, 1621.
24. Chowdhury, P. K.; Upadhyaya, H. P.; Naik, P. D.; Mittal, J. P. Chem Phys Lett 2002, 351, 201.
25. Chowdhury, P. K.; Upadhyaya, H. P.; Naik, P. D.; Mittal, J. P. Chem Phys Lett 2002, 356, 476.
26. Bearpark, M. J.; Robb, M. A.; Schlegel, H. B. Chem Phys Lett 1994, 223, 269.
27. Ragazos, I. N.; Robb, M. A.; Bernardi, F.; Olivucci, M. Chem Phys Lett 1992, 197, 217.
28. Bernardi, F.; Robb, M. A.; Olivucci, M. Chem Soc Rev 1996, 25, 321.
29. Scott, A. D.; Radom, L. J Phys Chem 1996, 100, 16502.
30. 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.; Munnucci, B.; Pomelli, C.; Adamo, C.; Clliford, 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.; Pikorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nakayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzales, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
31. Hall, G. E.; Metzler, H. W.; Muckerman, J. T. J. Chem Phys 1995, 102, 6660.