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 | |
| Publication status | Published - Jan 15 2004 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
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
}
TY - JOUR
T1 - Quantum wave packet and quasiclassical trajectory studies of OH+CO
T2 - Influence of the reactant channel well on thermal rate constants
AU - Medvedev, Dmitry M.
AU - Gray, Stephen K.
AU - Goldfield, Evelyn M.
AU - Lakin, Matthew J.
AU - Troya, Diego
AU - Schatz, George C
PY - 2004/1/15
Y1 - 2004/1/15
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=1142303881&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=1142303881&partnerID=8YFLogxK
U2 - 10.1063/1.1632901
DO - 10.1063/1.1632901
M3 - Article
C2 - 15268248
AN - SCOPUS:1142303881
VL - 120
SP - 1231
EP - 1238
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 3
ER -