Theoretical study of the electronic spectrum and ESR of the CH2OH radical

Journal of Physical Chemistry A

Volumn 105, Issue 18, 2001, Pages 4558-4562

  Chen, Feiwu ^a   Davidson, Ernest R ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC SPECTRUM;

ELECTRIC POTENTIAL; GROUND STATE; IONIZATION; MOLECULAR DYNAMICS; OPTIMIZATION; PARAMAGNETIC RESONANCE; PERTURBATION TECHNIQUES;

ALCOHOLS;

EID: 0035837965     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp004458z     Document Type: Article

References (33)

1. Fujimoto, M.; Ingram, D. J. E. Trans. Faraday Soc. 1958, 54, 1304.
2. Demerjian, K. L.; Kerr, J. A.; Galvert, J. G. Adv. Environ. Sci. Techmol. 1974, 4, 1.
3. Heicklen, J. Atmospheric Chemisrty; Academic: New York, 1976.
4. Dixon, W. T.; Norman, R. O. J. Chem. Soc. 1963, 3119.
5. Livingston, P.; Zeldes, H. J. Chem. Phys. 1966, 44, 1245.
6. Hudson, A. J. Chem. Soc. 1969, 2513.
7. Cochran, E. L.; Adrian, F. J.; Bowers, V. A. J. Phys. Chem. 1970, 74, 2083.
8. Krusic, P. J.; Meakin, P.; Jesson, J. P. J. Phys. Chem. 1971, 75, 3438.
9. Jacox, M. E.; Milligan, D. E. J. Mol. Spectmsc. 1973, 47, 148.
10. Jacox, M. E. Chem. Phys. 1981, 59, 213.
11. Dyke, J. M.; Ellis, A. R.; Jonathan, N.; Keddar, N.; Morris, A. Chem. Phys. Lett. 1984, 111, 207.
12. Gordon, M. S.; Pople, J. A. J. Chem. Phys. 1968, 49, 4643.
13. Saebo, S.; Radom, L.; Schaefer, H. F., III J. Chem. Phys. 1983, 78, 845.
14. Dulcey, C. S.; Hudgens, J. W. J. Phys. Chem. 1983, 87, 2296.
15. Fisher, I. P.; Henderson, E. Trans. Faraday Soc. 1967, 63, 1342.
16. th International Symposium on Combustion, Pittsburgh: The Combustion Institute, 1981; p 831.
17. Dulcey, C. S.; Hudgens, J. W. J. Chem. Phys. 1986, 84, 5262.
18. Bomse, D. S.; Dougal, S.; Woodin, R. L. J. Phys. Chem. 1986, 90, 2640.
19. Pagsberg, P.; Munk, J.; Sillesen, A.; Anastasi, C. Chem. Phys. Lett. 1988, 746, 375.
20. Johnson, R. D.; Hudgens, J. W. J. Phys. Chem. 1996, 700, 19 874.
21. Rettrup, S.; Padsberg, P.; Anastasi, C. Chem. Phys. 1988, 722, 45.
22. Aristov, V.; Conroy, D.; Reisler, H. Chem. Phys. Lett. 2000, 318, 393.
23. MELD is a set of electronic structure programs written by L. E. McMurchie, S. T. Elbert, S. R. Langhoff, and, E. R. Davidson, with extensive modifications by D. Feller, D. C. Rawlings. Available from http:// php.indiana.edu/~davidson/.
24. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzevvski, V. G.; Montgomery, J. A.; 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.; Pomeli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Peterson, G.; Ayala, A. P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; 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. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian, Inc., Pittsburgh, 1998.
25. Becke, A. D. Phys. Review. A 1988, 38, 3098.
26. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
27. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
28. Davidson, E. R.; Jarzecki, A. A. Recent Advance in Multireference Method; World Scientific: Singapore, 1999; pp 31-63, and references therein.
29. Chen, F.; Davidson, E. R.; Iwata, S., to be submitted.
30. Feller, D.; Davidson, E. R. J. Chem. Phys. 1981, 74, 3877.
31. Feller, D.; Davidson, E. R. Theoretical Models of Chemical Bonding: Part 3, Molecular Spectroscopy, Electronic Structure and Intennolecular Interactions; Springer: Berlin, 1991; pp 429-455.
32. Chanty, T. K.; Davidson, E. R. Int. J. Quantum Chem. 2000, 77, 291.
33. Davidson, E. R. J. Comput. Phys. 1975, 17, 87.