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Title: Theoretical study on collision dynamics of H{sup +} + CH{sub 4} at low energies

In this work we make an investigation on collision dynamics of H{sup +} + CH{sub 4} at 30 eV by using time-dependent density functional theory coupled with molecular dynamics approach. All possible reactions are presented based on 9 incident orientations. The calculated fragment intensity is in nice agreement with experimental results. The mechanism of reaction transition for dissociation and proton exchange processes is explained by the intra-molecule energy transfer. However, the energy loss of the proton is in poor agreement with experimental results. The discrepancy is attributed to the mean-field treatment of potential surface. We also studied the dependence on initial velocity of both proton and methane. In addition, we find that for dynamical evolution a different self-interaction correction (SIC) may lead to different results, but with respect to the position of rainbow angle, average-density SIC seems to have reasonable correction.
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [4] ;  [1] ;  [3] ;  [3]
  1. The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875 (China)
  2. (France)
  3. (China)
  4. Laser Micro/Nano Fabrication Laboratory, School of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081 (China)
Publication Date:
OSTI Identifier:
22255160
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COLLISIONS; DENSITY; DENSITY FUNCTIONAL METHOD; DISSOCIATION; MEAN-FIELD THEORY; METHANE; MOLECULAR DYNAMICS METHOD; TIME DEPENDENCE