Quantum wave packet and quasiclassical trajectory studies of OH+CO: Influence of the reactant channel well on thermal rate constants

Dmitry M. Medvedev; Stephen K. Gray; Evelyn M. Goldfield; Matthew J. Lakin; Diego Troya; George C. Schatz

doi:10.1063/1.1632901

Quantum wave packet and quasiclassical trajectory studies of OH+CO: Influence of the reactant channel well on thermal rate constants

Dmitry M. Medvedev, Stephen K. Gray, Evelyn M. Goldfield, Matthew J. Lakin, Diego Troya, George C. Schatz

Northwestern University

Research output: Contribution to journal › Article

59 Citations (Scopus)

Abstract

The reaction dpynamics of OH+CO, based on quantum and classical mechanics, using a recently developed potential surface (LTSH), as well as a modified form of this surface developed for this study was discussed. Since the LTSH surface includes a realistic reactant channel well, the analysis have emphasized the influence of this well on the reaction dynamics and kinetics. It was found that the influence of this well was different, depending on whether the dynamics was classical or quantum in nature.

Original language	English
Pages (from-to)	1231-1238
Number of pages	8
Journal	Journal of Chemical Physics
Volume	120
Issue number	3
DOIs	https://doi.org/10.1063/1.1632901
Publication status	Published - Jan 15 2004

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ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Medvedev, D. M., Gray, S. K., Goldfield, E. M., Lakin, M. J., Troya, D., & Schatz, G. C. (2004). Quantum wave packet and quasiclassical trajectory studies of OH+CO: Influence of the reactant channel well on thermal rate constants. Journal of Chemical Physics, 120(3), 1231-1238. https://doi.org/10.1063/1.1632901

Quantum wave packet and quasiclassical trajectory studies of OH+CO : Influence of the reactant channel well on thermal rate constants. / Medvedev, Dmitry M.; Gray, Stephen K.; Goldfield, Evelyn M.; Lakin, Matthew J.; Troya, Diego; Schatz, George C.

In: Journal of Chemical Physics, Vol. 120, No. 3, 15.01.2004, p. 1231-1238.

Research output: Contribution to journal › Article

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10.1063/1.1632901