Theoretical study on the reaction path and variational rate constant of the hydrogen abstraction reaction CH2O + H→CHO + H2

Acta Chimica Sinica

Volumn 59, Issue 9, 2001, Pages 1413-1417

  Li, Hui Ying ^a   Feng, Wen Lin ^a   Ji, Yong Qiang ^a   Xu, Zhen Feng ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

Ab initio; Formaldehyde; Rate constant; Transition state; Variation transition state

Indexed keywords

EID: 0041870471     PISSN: 05677351     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (20)

1. Tsang, W; Hampson, R. F. J. Phys. Chem. Ref. Data, 1987, 15, 1087.
2. Norton, T. S.; Dryer, F. L. Combust. Sci. Technol., 1989, 63, 107.
3. Hunter, T. B.; Wang, H.; Litzinger, T. A.; Frenklach, M. Combust. Flame, 1994, 97, 201.
4. Barker, J. R.; Herstrom, A. A.; Tingey, D. T. Water Air Soil Pollut., 1996, 86, 71.
5. Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A, 1998, 102, 5196.
6. Su, Y.; Francisco, J.S. Chem. Phys. Lett., 1995, 236, 162.
7. Francisco, J. S.; Williams, I. H. J. Am. Chem. Soc., 1993, 115, 3746.
8. Yu, J.-S. K.; Yu, C. Chem. Phys. Lett., 1997, 271, 259.
9. Westenberg, A. A.; de Haas, N. J. Phys. Chem., 1972, 76, 2213.
10. Klemm, R. B. J. Chem. Phys., 1979, 71, 1987.
11. Saito, K.; Kakumoto, T.; Nakanishi, Y.; Imamur, A. J. Phys. Chem., 1985, 59, 3109.
12. Hochgerbe, S.; Dryer, F. L. Combust. Flame, 1992, 91, 257.
13. Choudhury, T.K.; Lin, M. C. Combust. Sci. Technol., 1989, 64, 19.
14. Erwin, A. I.; John, H. K.; Lawrenoe, B. H.; Albertf, W. Int. J. Chem. Kinet., 1993, 25, 285.
15. Fukui, K. J. Phys. Chem., 1970, 74, 4161.
16. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem., 1989, 90, 2154.
17. Gonzalez, C.; Schlegel, H.B. J. Phys. Chem., 1989, 94, 5523.
18. Garrelt, B. C.; Truhlar, D. G. J. Chem. Phys., 1979, 70, 1593.
19. Truhlar, D. G.; Isaacson, A. D. In Theroy of a Chemical Reaction Dynamics, Ed.; Bear, M., CRC Press, Boca Raton, FL, 1985, p. 65.
20. Steckler, R.; Chuang, X. Y.; Fast, P. L.; Coitiño, E. L.; Corchado, J. C.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Gu, M. Z.; Rossi, I.; Clayton S.; Melissas, V. S.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G.; Truhlar D. G. POLYRATE, Version 7.4, University of Minnesota, MN, 1997.