Coriolis coupling effects in the dynamics of deep well reactions: Application to the H+ + D2 reaction

Hankel, M. (2011) Coriolis coupling effects in the dynamics of deep well reactions: Application to the H+ + D2 reaction. Physical Chemistry Chemical Physics, 13 17: 7948-7960. doi:10.1039/c1cp20144a


Author Hankel, M.
Title Coriolis coupling effects in the dynamics of deep well reactions: Application to the H+ + D2 reaction
Formatted title
Coriolis coupling effects in the dynamics of deep well reactions: Application to the H+ + D2 reaction
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
1463-9084
Publication date 2011-05-01
Sub-type Article (original research)
DOI 10.1039/c1cp20144a
Open Access Status Not Open Access
Volume 13
Issue 17
Start page 7948
End page 7960
Total pages 13
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Collection year 2012
Language eng
Abstract We present exact and estimated quantum differential and integral cross sections as well as product state distributions for the title reaction. We employ a time-dependent wavepacket method including all Coriolis couplings and also an adapted code where the helicity quantum number and with this the Coriolis couplings have been truncated. Results from helicity truncated as well as helicity conserving (HC) calculation are presented. The HC calculations fail to reproduce the exact results due to the influence of the centrifugal barrier. While the truncated calculation overestimate the exact integral cross sections they reproduce the features of the integral cross section very well. We also find that the product rotational state distributions are well reproduced if the maximum helicity state is chosen carefully. The helicity truncated calculations fail to give a good approximation of differential cross sections.
Keyword Potential-energy surface
Differential cross-sections
Molecular collisions
Complex-formation
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2012 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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Citation counts: TR Web of Science Citation Count  Cited 18 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 16 times in Scopus Article | Citations
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Created: Fri, 22 Jul 2011, 01:34:25 EST by Dr Marlies Hankel on behalf of Aust Institute for Bioengineering & Nanotechnology