Powered by OpenAIRE graph
Found an issue? Give us feedback
addClaim

Time-dependent quantum studies of the O(3P)+HCl(X 1Σ+) reaction

Authors: Lichang Wang; C. Kalyanaraman; Anne B. McCoy;

Time-dependent quantum studies of the O(3P)+HCl(X 1Σ+) reaction

Abstract

Time-dependent quantum wave packet calculations are carried out for the O(3P)+HCl reaction using the Koizumi, Schatz, and Gordon (KSG) and the Ramachandran, Senekowitsch, and Wyatt (RSW) potentials for the total angular momentum J=0. A detailed study is performed on the KSG surface for which reaction probabilities for the formation of the OH product as a function of collision energies are reported for the v0=0,1 and j0⩽10 states of HCl. The present results are in good agreement with previous time-independent quantum treatments, and physical insights into the reaction dynamics based on an analysis of the calculated wave packet are explored, for example, mechanisms for the rotationally enhanced reaction probabilities that have been observed at both v0=0 and 1. The most profound effects are observed when HCl is initially in states with j0>5 or v0=1. A comparison of the results for v0=0, j0=0 with those obtained from the RSW surface indicates that the width of barrier and the topology of the potential play crucial roles in governing the dynamics of the O(3P)+HCl reaction.

Related Organizations
  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    28
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Top 10%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
28
Average
Top 10%
Top 10%
Related to Research communities
Upload OA version
Are you the author of this publication? Upload your Open Access version to Zenodo!
It’s fast and easy, just two clicks!