The reaction of methyl radical with nitrogen atom on the triplet potential energy surface: A CCSD(T)/CBS characterization

Chemical Physics Letters

Volumn 457, Issue 1-3, 2008, Pages 36-41

  Alves, Tiago Vinicius ^a   de Oliveira Filho, Antonio Gustavo S ^a   Ornellas, Fernando R ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EXTRAPOLATION; FREE RADICALS; PARAMETER ESTIMATION; POTENTIAL ENERGY SURFACES; RATE CONSTANTS;

METHYL RADICALS; NITROGEN ATOMS; TRIPLET POTENTIAL ENERGY SURFACES;

ORGANIC COMPOUNDS;

EID: 43549109433     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.03.081     Document Type: Article

References (29)

1. Stofan E.R., et al. Nature 445 (2007) 61
2. Waite Jr. J.H., Young D.T., Travens T.E., Coates A.J., Crary F.J., Magee B., and Westlake J. Science 316 (2007) 870
3. Yung Y.L., Allen M., and Pinto J.P. Astrophys. J. Supp. 55 (1984) 465
4. Glarborg P., Miller J.A., and Kee R.J. Combust. Flame 65 (1986) 177
5. Legrand J.C., Diamy A.M., Hrach R., and Hrachová V. Vacuum 52 (1999) 675
6. Stief L.J., Marston G., Nava D.F., Payne W.A., and Nesbitt F.L. Chem. Phys. Lett. 147 (1988) 570
7. Marston G., Nesbitt F.L., and Stieff L.J. J. Chem. Phys. 91 (1989) 3483
8. Safrany D.R. Prog. React. Kinet. 6 (1971) 1
9. Gonzales C., and Schlegel H.B. J. Am. Chem. Soc. 114 (1992) 9118
10. Sadygov R.G., and Yarkony D.R. J. Chem. Phys. 107 (1997) 4994
11. Hadjebar I., Achour M.N., Boucekkine A., and Berthier G. Chem. Phys. 264 (2001) 153
12. Cimas A., and Largo A. J. Phys. Chem. A 110 (2006) 10912
13. Roberto-Neto O., Machado F.B.C., and R Ornellas F. Chem. Phys. 315 (2005) 27
14. Roberto-Neto O., Ornellas F.R., and Machado F.B.C. Chem. Phys. Lett. 432 (2006) 403
15. Hampel C., Peterson K., and Werner H.-J. Chem. Phys. Lett. 190 (1992) 1
16. Watts J.D., Gauss J., and Bartlett R.J. J. Chem. Phys. 98 (1993) 8718
17. Knowles P.J., Hampel C., and Werner H.-J. J. Chem. Phys. 99 (1993) 5219
18. Knowles P.J., Hampel C., and Werner H.-J. J. Chem. Phys. 112 (2000) 3106
19. Gaussian 03, Revision D.01, M. J. Frisch et al., Gaussian, Inc., Wallingford CT, (2004).
20. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
21. Peterson K.A., Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 100 (1994) 7410
22. Truhlar D.G., and Garrett B.C. Acc. Chem. Res. 13 (1980) 440
23. Steinfeld J.I., Francisco J.S., and Hase W.L. Chemical Kinetics and Dynamics. 2nd ed. (1998), Prentice Hall, NJ
24. L. Zhu, W.L. Hase. A general RRKM Program which is a modification of the Hase/Bunker RRKM Program, QCPE 234, Department of Chemistry, Wayne State University, 1994.
25. S.M. Resende, Unirate program, Departamento de Ciências Naturais, UFSJ, 2000.
26. Davis S., Anderson D.T., Duxbury G., and Nesbitt D.J. J. Chem. Phys. 107 (1997) 5661
27. Chappell E.L., and Engelking P.C. J. Chem. Phys. 89 (1988) 6007
28. Jacox M.E. J. Phys. Chem. 91 (1987) 6595
29. Cowles D.C., Travers M.J., Frueh J.L., and Ellison G.B. J. Chem. Phys. 91 (1991) 3517