Theoretical kinetic estimates for the recombination of hydrogen atoms with propargyl and allyl radicals

Proceedings of the Combustion Institute

Volumn 28, Issue 2, 2000, Pages 1503-1509

  Harding, Lawrence B ^a   Klippenstein, Stephen J ^b  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b CASE WESTERN RESERVE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; ELECTRONIC STATES; QUANTUM CHEMISTRY; QUANTUM THEORY;

ANALYTIC REPRESENTATION; HIGH-PRESSURE LIMITS; QUANTUM-CHEMICAL SIMULATIONS; REACTION COORDINATES; RECOMBINATION RATE CONSTANT; RECOMBINATION REACTIONS; TRANSITION STATE THEORIES; VARIATIONAL TRANSITION STATE THEORY;

RATE CONSTANTS;

EID: 84907601022     PISSN: 15407489     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0082-0784(00)80547-0     Document Type: Article

References (19)

1. Miller, J. A., and Melius, C. F., Combust. Flame 91:21-39 (1992).
2. Homann, K. H., and Wellmann, Ch., Ber. Bunsen-Ges. Phys. Chem. 87:609-616 (1983); and references cited therein.
3. Braun-Unkhoff, M., Frank, P., and Just, Th., Proc. Combust. Inst. 21:1053-1061 (1988).
4. Atkinson, D. B., and Hudgens, J. W., J. Phys. Chem. A 103:4242-4252 (1999).
5. Hanning-Lee, M. A., and Pilling, M. J., Int. J. Chem. Kinet. 24:271-278 (1992).
6. Klippenstein, S. J., and Harding, L. B., Phys. Chem. Chem. Phys. 1:989-997 (1999).
7. Harding, L. B., and Klippenstein, S. J., Proc. Combust. Inst. 27:151-157 (1998).
8. Dunning Jr., T. H., J. Chem. Phys. 90:1007-1023 (1989).
9. Kendall, R. A., Dunning Jr., T. H., and Harrison, R. J., J. Chem. Phys. 96:6796-6806 (1992).
10. Woon, D. E., and Dunning Jr., T. H., J. Chem. Phys. 98:1358-1371 (1993).
11. Shepard, R., Shavitt, I., Pitzer, R. M., Comeau, D. C., Pepper, M., Lischka, H., Szalay, P. G., Ahlrichs, R., Brown, F. B., and Zhao, J.-G., Int. J. Quantum Chem. S22:149-165 (1988).
12. MOLPRO is a package of ab initio programs written by Werner, H.-J., and Knowles, P. J., with contributions from Almlof, J., Amos, R. D., Berning, A., Cooper, D. L., Deegan, M. J. O., Dobbyn, A. J., Eckert, F., Elbert, S. T., Hampel, C., Lindh, R., Lloyd, A. W., Meyer, W., Nicklass, A., Peterson, K., Pitzer, R., Stone, A. J., Taylor, P. R., Mura, M. E., Pulay, P., Schutz, M., Stoll, H., and Thorsteinsson, T.
13. Werner, H.-J., and Knowles, P. J., J. Chem. Phys. 82:5053-5063 (1985).
14. Knowles, P. J., and Werner, H.-J., Chem. Phys. Lett. 115:259-267 (1985).
15. Werner, H.-J., and Knowles, P. J., J. Chem. Phys. 89:5803-5814 (1988).
16. Knowles, P. J., and Werner, H.-J., Chem. Phys. Lett. 145:514-522 (1988).
17. Klippenstein, S. J., Wagner, A. F., Dunbar, R. C., Wardlaw, D. M., and Robertson, S. H., VARIFLEX, Version 1.0 (1999).
18. Klippenstein, S. J., J. Phys. Chem. 98:11459-11464 (1994).
19. Kiefer, J. H., Mudipalli, P. S., Sidhu, S. S., Kern, R. D., Jursic, B. S., Xie, K., and Chen, H., J. Phys. Chem. A 101:4057-4071 (1997); and references cited therein.