Theoretical study on the kinetics for OH reactions with CH3OH and C2H5OH

Proceedings of the Combustion Institute

Volumn 31 I, Issue 1, 2007, Pages 159-166

  Xu, Shucheng ^a   Lin, M C ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

Kinetics; Theoretical study

Indexed keywords

DATA REDUCTION; ELECTRON TRANSITIONS; HIGH TEMPERATURE EFFECTS; MOLECULAR DYNAMICS; REACTION KINETICS;

BRANCHING RATIOS; REACTION MECHANISMS; TEMPERATURE RANGE; TRANSITION STATE THEORY;

HYDROCARBONS;

EID: 34047228561     PISSN: 15407489     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.proci.2006.07.132     Document Type: Article

References (34)

1. J. Vandooren, P.J. Van Tiggelen, Proc. Combust. Inst. 18, (1981) 473-483.
2. J. Hagele, K. Lorenz, D. Rhasa, R. Zellner, Ber. Bunsen. Phys. Chem. 87 (1983) 1023-1026.
3. V. Meier, H.H. Grotheer, T. Just, Chem. Phys. Lett. 106 (1984) 97.
4. P.G. Greenhill, V.O. Grady, Aust. J. Chem. 39 (1986) 1775.
5. U. Meier, H.H. Grotheer, G. Riekert, T. Just, Chem. Phys. Lett. 115 (1985) 221-225.
6. U. Meier, H.H. Grotheer, G. Riekert, T. Just, Chem. Phys. Lett. 133 (1987) 162-164.
7. T.J. Wallington, M.J. Kurylo, Int. J. Chem. Kinet. 19 (1987) 1015.
8. W. Tsang, J. Phys. Chem. Ref. Data 16 (1987) 507.
9. W.P. Hess, F.P. Tully, J. Phys. Chem. 93 (1989) 1944-1947.
10. J. Feng, S.N.V.K. Aki, J.E. Chateauneuf, J.F. Brennecke, J. Phys. Chem. A 107 (2003) 11043-11048.
11. E. Jiménez, M.K. Gilles, A.R. Ravishankara, J. Photochem. Photobio. A: Chem. 157 (2003) 237-245.
12. T.J. Dillon, D. Hoelscher, V. Sivakumaran, A. Horowitz, J.N. Crowley, Phys. Chem. Chem. Phys. 1 (2005) 349-355.
13. H.H. Grotheer, S. Kelm, H.S.T. Driver, R.J. Hutcheon, R.D. Lockett, G.N. Robertson, Ber. Bunsen-Ges. Phys. Chem. 96 (1992) 1360.
14. N.M. Marinov, W.J. Pitz, C.K. Westbrook, M.J. Castaldi, S.M. Senkan, Combust. Sci. Tech. 116-117 (1996) 211-287.
15. N.M. Marinov, Int. J. Chem. Kinet. 31 (1999) 183-222.
16. S.S. Verma, Chem. Environ. Res. 11 (2002) 281-292.
17. L. Pardo, J.R. Banfelder, R. Oman, J. Am. Chem. Soc. 114 (1992) 2382-2390.
18. J.T. Jodkowski, M.-T. Rayez, J.C. Rayez, T. Bérces, S. Dóbé, J. Phys. Chem. A 103 (1999) 3750-3765.
19. A. Galano, J.R. Alvarez-Idaboy, G. Bravo-Perez, M.E. Ruiz-Santoyo, Phys. Chem. Chem. Phys. 4 (2002) 4648-4662.
20. M.J. Frisch, J.A. Pople, Gaussian 98, Revision A.7; Gaussian, Inc., Pittsburgh, PA, 2003.
21. C.-W. Lu, S.-L. Chou, Y.-P. Lee, S.C. Xu, Z.F. Xu, M.C. Lin, J. Chem. Phys. 122 (2005) 244-314.
22. B. Ruscic, J.E. Boggs, A. Burcat, A.G. Csaszar, J. Demaison, R. Janoschek, J.M.L. Martin, M.L. Morton, M.J. Rossi, J.F. Stanton, P.G. Szalay, P.R. Westmoreland, F. Zabel, T. Berces, J. Phys. Chem. Ref. Data 34 (2005) 573-656.
23. B. Ruscic, J. Berkowitz, J. Chem. Phys. 101 (1994) 10936-10946.
24. S.J. Klippenstein, A.F. Wagner, R.C. Dunbar, D.M. Wardlaw, S.H. Robertson, Variflex (1999).
25. S.J. Klippenstein, Y.-C. Yang, V. Ryzhov, R.C. Dunbar, J. Chem. Phys. 104 (1996) 4502.
26. R.G. Gilbert, S.C. Smith, Theory of Unimolecular Reactions, Blackwell, 1990.
27. S.C. Xu, R.S. Zhu, M.C. Lin, Int. J. Chem. Kinet. 28 (2006) 322-326.
28. S.J. Klippenstein, R.A. Marcus, J. Chem. Phys. 91 (1989) 2280-2292.
29. R.S. Zhu, Z.-F. Xu, M.C. Lin, J. Chem. Phys. 120 (2004) 6566.
30. W. Mokrushin, V. Bedanov, W. Tsang, M. Zachariah, V. Knyazev, ChemRate, Version 1.20, National Institute of Standards and Technology, 2003.
31. R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson Jr., J.A. Kerr, M.J. Rossi, J. Troe, J. Phys. Chem. Ref. Data 26 (1997) 521-1011.
32. T. Tsuboi, K. Hashimoto, Combust. Flame 42 (1981) 61-76.
33. S.C. Li, F.A. Williams, Proc. Combust. Inst. 26 (1996) 1017.
34. R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson Jr., J.A. Kerr, M.J. Rossi, J. Troe, IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry Web Version, 12 (2001) 1-56.