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Title: Time-dependent quantum wave packet study of the Ar+H{sub 2}{sup +}{yields}ArH{sup +}+H reaction on a new ab initio potential energy surface for the ground electronic state (1{sup 2}A Prime )

A new global potential energy surface for the ground electronic state (1{sup 2}A Prime ) of the Ar+H{sub 2}{sup +}{yields}ArH{sup +}+H reaction has been constructed by multi-reference configuration interaction method with Davidson correction and a basis set of aug-cc-pVQZ. Using 6080 ab initio single-point energies of all the regions for the dynamics, a many-body expansion function form has been used to fit these points. The quantum reactive scattering dynamics calculations taking into account the Coriolis coupling (CC) were carried out on the new potential energy surface over a range of collision energies (0.03-1.0 eV). The reaction probabilities and integral cross sections for the title reaction were calculated. The significance of including the CC quantum scattering calculation has been revealed by the comparison between the CC and the centrifugal sudden approximation calculation. The calculated cross section is in agreement with the experimental result at collision energy 1.0 eV.
Authors:
; ; ;  [1] ;  [2]
  1. College of Physics and Electronics, Shandong Normal University, Jinan 250014 (China)
  2. Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China)
Publication Date:
OSTI Identifier:
22105516
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 138; Journal Issue: 17; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ARGON; ATOM-MOLECULE COLLISIONS; COMPARATIVE EVALUATIONS; CONFIGURATION INTERACTION; CORIOLIS FORCE; EV RANGE; GROUND STATES; HYDROGEN IONS 2 PLUS; INTEGRAL CROSS SECTIONS; MANY-BODY PROBLEM; POTENTIAL ENERGY; PROBABILITY; REACTION KINETICS; SCATTERING; SUDDEN APPROXIMATION; SURFACES; TIME DEPENDENCE; WAVE PACKETS