Ab initio chemical kinetics for the reactions of N2 with singlet and triplet C2O radicals

Chemical Physics Letters

Volumn 488, Issue 4-6, 2010, Pages 121-125

  Zhu, R S ^a   Xu, S C ^a   Lin, M C ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISTRY; PHYSICAL CHEMISTRY;

DOMINANT PRODUCT; ENERGY PATHWAY; EXPERIMENTAL VALUES; HEATS OF REACTION; HYDROCARBON COMBUSTION; RATE-CONTROLLING; TRANSITION STATE; TRIPLET SURFACES;

RATE CONSTANTS;

EID: 77649336102     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.02.003     Document Type: Article

References (33)

1. C.P. Fenimore, in: 13th Symp (Int.) Combust. Proc., 1971, p. 373.
2. J. Blauwens, B. Smets, J. Peeters, in: 16th Symp (Int.) Combust. Proc., 1977, p. 1055.
3. Moskaleva L.V., Xia W.S., and Lin M.C. Chem. Phys. Lett. 331 (2000) 269
4. Moskaleva L.V., and Lin M.C. Proc. Combust. Inst. 28 (2000) 2393
5. Cui Q., Morokuma K., Bowman J.M., and Klippenstein S.J. J. Chem. Phys. 110 (1999) 9469
6. Williams B.A., and Fleming J.W. Proc. Combust. Inst. 31 (2007) 1109
7. Qin Z., Lissianski V.V., Yang H., Cardiner W.C., Davis S.G., and Wang H. Proc. Combust. Inst. 28 (2000) 1663
8. Konnov A.A. Proc. Combust. Inst. 28 (2000) 317
9. G.P. Smith, et al., Methane Combustion Kinetic Mechanism, Version 3.0, 1999.
10. Sutton J.A., and Fleming J.W. Combust. Flame 154 (2008) 630
11. G.P. Smith et al., GRI-mech. 3.0 Available from: .
12. Vasudevan V., Hanson R.K., Bowman C.T., Golden D.M., and Davidson D.F. J. Phys. Chem. A 111 (2007) 11818
13. Glarborg P., Alzueta M.U., Dam-Johansen K., and Miller J.A. Combust. Flame 115 (1998) 1
14. Zhu R.S., and Lin M.C. Int. J. Chem. Kinet. 37 (2005) 593
15. Zhu R.S., and Lin M.C. J. Phys. Chem. 111 (2007) 6766
16. Zhu R.S., Nguyen H.M.T., and Lin M.C. J. Phys. Chem. A 113 (2009) 298
17. Konnov A.A. Combust. Explos. Shock Wave 44 (2008) 497
18. Konnov A.A. Combust. Flame 156 (2009) 2093
19. A.A. Konnov, Detailed Reaction Mechanism for Small Hydrocarbons Combustion, Release 0.5, 2000. Available from: .
20. Becke A.D. J. Chem. Phys. 98 (1993) 5648
21. Becke A.D. J. Chem. Phys. 96 (1992) 2155
22. Becke A.D. J. Chem. Phys. 97 (1992) 9173
23. Lee C., Yang W., and Parr R.G. Phys. Rev. 37B (1988) 785
24. Gonzalez C., and Schlegel H.B. J. Phys. Chem. 90 (1989) 2154
25. M.J. Frisch et al., Gaussian 03, Revision D.01, Gaussian, Inc., Pittsburgh, PA, 2003.
26. V. Mokrushin, V. Bedanov, W. Tsang, M.R. Zachariah, V.D. Knyazev, ChemRate, Version 1.19; National Institute of Standards and Technology, Gaithersburg, MD 20899, 2002.
27. Choi H., Mordaunt D.H., Bise R.T., Taylor T.R., and Neumark D.M. J. Chem. Phys. 108 (1998) 4070
28. Zhu R.S., Hsu C.C., and Lin M.C. J. Chem. Phys. 115 (2001) 195
29. Yoshizawa K., Shiota Y., and Yamabe T. J. Chem. Phys. 111 (1999) 538
30. Hoops A.A., Bise R.T., Gascooke J.R., and Neumark D.M. J. Chem. Phys. 114 (2001) 9020
31. Clifford E.P., et al. J. Phys. Chem. 102 (1998) 7100
32. M.W. Chase Jr., NIST-JANAF Thermochemical Tables, fourth ed., Woodbury, New York, 1998.
33. Clifford E.P., Wenthold P.G., Lineberger W.C., Petersson G.A., and Ellison G.B. J. Phys. Chem. 101 (1997) 4338