Theoretical study on the reaction path and rate constants of the hydrogen atom abstraction reaction of CH 2O with CH 3/OH

Chemical Physics

Volumn 307, Issue 1, 2004, Pages 35-43

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

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

^b NINGXIA UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTIC METHOD; ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; GEOMETRY; LOW TEMPERATURE; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; REACTION ANALYSIS; TEMPERATURE DEPENDENCE; THEORETICAL STUDY; VIBRATION;

EID: 6344258431     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.07.014     Document Type: Article

References (37)

1. K.T. Choudhury, and M.C. Lin Combust. Sci. Tech. 64 1989 19
2. C.K. Westbrook, and F.L. Dryer Combust. Sci. Tech. 20 1979 125
3. T.S. Norton, and F.L. Dryer Combust. Sci. Tech. 63 1989 107
4. T.B. Hunter, H. Wang, T.A. Litzinger, and M. Frenklach Combust. Flame 97 1994 201
5. S. Zabarnick, J.W. Fleming, and M.C. Lin Int. J. Chem. Kinet. 20 1988 117
6. W. Tsang, and R.F. Hampson J. Phys. Chem. Ref. Data. 15 1986 1087
7. S. Hochgerb, and F.L. Dryer Combust. Flame 91 1992 257
8. K.T. Choudhury, W.A. Sanders, and M.C. Lin J. Phys. Chem. 93 1989 5143
9. K.C. Manthorne, and P.D. Pacey Can. J. Chem. 56 1978 1307
10. A.M. Held, K.C. Manthorne, P.D. Pacey, and H.P. Remholdt Can. J. Chem. 55 1977 471
11. R. Atkinson, and J.N. Pitts J. Chem. Phys. 68 1978 3581
12. L.J. Stief, D.F. Nava, W.A. Payen, and J.V. Michael J. Chem. Phys. 73 1980 2254
13. F. Temps, and H.Gg. Wagner Ber. Bunsen-Ges. Phys. Chem. 88 1984 415
14. E.D. Morris Jr., and H. Niki J. Chem. Phys. 55 1971 1991
15. J. Peeters, and G. Mahnen Symp. Proc. Combust. Pittsburgh 14 1973 133
16. C.T. Bowman Combust. Flame 25 1975 343
17. Y. Su, and J.S. Francisco Chem. Phys. Lett. 236 1995 162
18. J.S. Francisco J. Chem. Phys. 96 1992 7597
19. R.S. Maribel, and M. Page J. Phys. Chem. 94 1990 3242
20. D.G. Truhlar, and B.C. Garrett Acc. Chem. Res. 13 1980 440
21. D.G. Truhlar, A.D. Isaacson, and B.C. Garrett M. Baer Theory of Chemical Reaction Dynamics 1985 CRC Press Boca Raton, FL 65
22. D.G. Truhlar, and B.C. Garrett Ann. Rev. Phys. Chem. 35 1984 159
23. Y.-P. Liu, G.C. Lynch, T.N. Truong, D.-H. Lu, D.G. Truhlar, and B.C. Garrett J. Am. Chem. Soc. 115 1993 2415
24. H.Y. Li, W.L. Feng, Y.Q. Ji, and Z.F. Xu Acta Chim. Sinica 59 2001 1413
25. H.Y. Li, W.L. Feng, Y.Q. Ji, Z.F. Xu, and M. Lei Acta Phys. -Chim. Sinica 18 2002 446
26. K. Fukui J. Phys. Chem. 74 1970 4161
27. C. Gonzalez, and H.B. Schlegel J. Chem. Phys. 90 1989 2154
28. C. Gonzalez, and H.B. Schlegel J. Phys. Chem. 94 1990 5523
29. B.J. Lynch, and D.G. Truhlar J. Phys. Chem. 107 2003 3898
30. B.J. Lynch, Y. Zhao, and D.G. Truhlar J. Phys. Chem. 107 2003 1384
31. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin,; D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M. W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.04, Gaussian, Inc., Pittsburgh, PA, 2003
32. R. Steckler, X.Y. Chuang, D.G. Truhlar, et al. POLYRATE version 7.4, University of Minnesota, MN, 1997
33. K. Yamada, T. Nakagawa, K. Kuchitsu, and Y. Morine J. Mol. Spectrosc. 38 1971 70
34. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
35. K.K. Murray, T.M. Miller, D.G. Leopold, and W.C. Lineberger J. Chem. Phys. 84 1986 2520
36. D.E. Reisner, R.W. Field, J.L. Kinsey, and H.L. Dai J. Chem. Phys. 80 1984 5968
37. J.A. Kerr, and M.J. Parsonage Evaluated Kinetic Data on Gas Phase Hydrogen Transfer Reactions of MetButterworth 1976 Butterworth London