Theoretical study on the mechanism of the CH + CH3OH reaction

Journal of Physical Chemistry A

Volumn 106, Issue 15, 2002, Pages 3814-3818

  Zhang, Xiu Bin ^a   Liu, Jian Jun ^a   Li, Ze Sheng ^a   Liu, Jing Yao ^a   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN ABSTRACTION; POTENTIAL ENERGY SURFACE;

ATOMS; CALCULATIONS; ELECTRON ENERGY LEVELS; FREE RADICALS; HYDROGEN BONDS; MOLECULAR STRUCTURE; OXYGEN; REACTION KINETICS;

ORGANIC COMPOUNDS;

EID: 0037129241     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014602w     Document Type: Article

References (17)

1. Sanders W. A.; Lin M. C. In Chemical kinetic of small organic radicals; Vol. III. Reactions of special radicals. Z., Alfassi, Ed.: CRC Press: Boca Ration, FL, 1988.
2. Aoyagi, M.; Shepard, R.; Wagner, A. F.; Dunning, T. H., Jr.; Brown, F. B. J. Phys. Chem. 1990, 94, 3236.
3. Walch, S. P. J. Chem. Phys. 1995, 103, 7064.
4. Martin, J. M. L.; Taylor, P. R. Chem. Phys. Lett. 1993, 209, 143.
5. Walch, S. P. Chem. Phys. Lett. 1993, 208, 214.
6. Manaa, M. R.; Yarkony, D. R. J. Chem. Phys. 1991, 95, 1808.
7. Wang, Z. X, Hung, M. B.; Liu, R. Z. Can. J. Chem. 1997, 75, 996.
8. Wang, Z. X.; Liu, R. Z.; Huang, M. B.; Yu, Z. H. Can. J. Chem. 1996, 74, 910.
9. Berman, M. R.; Lin, M. C. Chem. Phys. 1983, 82, 435.
10. (a) Zabarnick, S.; Fleming, J. W.; Lin, M. C. Chem. Phys. 1989, 132, 407.
11. (b) Becker, K. H.; Engelhardt, B.; Geiger, H.; Kurtenbach, R.; Wissen, P. Chem. Phys. Lett. 1993, 210, 135.
12. Zabarnick, S.; Fleming, J. W.; Lin, M. C. Symp. (Int.) Combust. [Proc.] 21st; The Combustion Institute: Pittsburgh, 1986; p 713.
13. Jursic, B. S. J. Phys. Chem. A 1998, 102, 9255.
14. Oshita, S. B.; Seigneur, C. J. Air Waste Manage. Assoc. 1993, 97, 12275.
15. Karaosmanoglu, F.; IsigigurErgudenler, A.; Aksoy, H. A. Energy Sources 1998, 20, 955.
16. Johnson, D. G.; Blitz, M. A.; Seakins, P. W. Phys. Chem. Chem. Phys. 2000, 2, 2549.
17. 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.; Peterson, 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.; 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 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.