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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 )

Abstract

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
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 138; Journal Issue: 17; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
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

Citation Formats

Hu Mei, Liu Xinguo, Tan Ruishan, Li Hongzheng, and Xu Wenwu. 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 ). United States: N. p., 2013. Web. doi:10.1063/1.4803116.
Hu Mei, Liu Xinguo, Tan Ruishan, Li Hongzheng, & Xu Wenwu. 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 ). United States. doi:10.1063/1.4803116.
Hu Mei, Liu Xinguo, Tan Ruishan, Li Hongzheng, and Xu Wenwu. Tue . "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 )". United States. doi:10.1063/1.4803116.
@article{osti_22105516,
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 )},
author = {Hu Mei and Liu Xinguo and Tan Ruishan and Li Hongzheng and Xu Wenwu},
abstractNote = {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.},
doi = {10.1063/1.4803116},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 17,
volume = 138,
place = {United States},
year = {2013},
month = {5}
}