Ab initio study of naphthalene formation by addition of vinylacetylene to phenyl

Proceedings of the Combustion Institute

Volumn 28, Issue 2, 2000, Pages 2563-2568

  Moriarty, Nigel W ^a   Frenklach, Michael ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; MOLECULES; NAPHTHALENE; RATE CONSTANTS; REACTION INTERMEDIATES;

BIMOLECULAR REACTION; ENERGY RE DISTRIBUTIONS; FLAME CONDITIONS; REACTION DYNAMICS; REACTION PATHWAYS; SUBSTANTIAL ENERGY; TIME-DEPENDENT SOLUTIONS; TWO-STEP REACTIONS;

ADDITION REACTIONS;

EID: 84937563414     PISSN: 15407489     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0082-0784(00)80673-6     Document Type: Article

References (15)

1. Frenklach, M., Moriarty, N. W., and Brown, N. J., Proc. Combust. Inst. 27:1655-1661 (1998).
2. Moriarty, N. W., Brown, N. J., and Frenklach, M., J. Phys. Chem. 103:7127-7135 (1999).
3. Becke, A. D., J. Chem. Phys. 98:5648-5652 (1993).
4. Lee, C., Yang, W., and Parr, R. G., Phys. Rev. B 37:785-789 (1988).
5. Curtiss, L. A., Raghavachari, K., and Pople, J. A., J. Chem. Phys. 98:1293-1298 (1993).
6. Frisch, M. J., Trucks, G. W., Schlegel, H. B., et al., Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
7. Scott, A. P., and Radom, L., J. Phys. Chem. 100:16502-16513 (1996).
8. Holbrook, K. A., Pilling, M. J., and Robinson, P. J., Unimolecular Reactions, 2nd ed., Wiley, New York, 1996.
9. Gilbert, R. G., and Smith, S. C., Theory of Unimolecular and Recombination Reactions, Blackwell Scientific, Oxford, UK, 1990.
10. Wang, H., and Frenklach, M., Combust. Flame 96:163-170 (1994).
11. Barker, J. R., MultiWell Software, 1.0, http://aoss.engin.umich.edu/multiwell/, 1999.
12. Hippler, H., Troe, J., and Wendelken, H. J., J. Chem. Phys. 78:6709-6717 (1983).
13. Bittner, J. D., and Howard, J. B., in Particulate Carbon: Formation During Combustion (D. C. Siegla and G. W. Smith, eds.), Plenum, New York, 1981, p. 109- 137.
14. Appel, J., Bockhorn, H., and Frenklach, M., Combust. Flame 121:122-136 (2000).
15. Wang, H., and Frenklach, M., J. Phys. Chem. 98:11465-11489 (1994).