title: Theoretical study on collision dynamics of H(+) + CH4 at low energies.
abstract: In this work we make an investigation on collision dynamics of H(+) + CH4 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: 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.
authors: Cong-Zhang
authors: CZ
authors: Gao
authors: 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.
authors: Jing
authors: J
authors: Wang
authors: Laser Micro/Nano Fabrication Laboratory, School of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081, China.
authors: Feng
authors: F
authors: Wang
authors: 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.
authors: Feng-Shou
authors: FS
authors: Zhang
mesh_terms: D006859:Hydrogen / Q000737:chemistry*; D008697:Methane / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory
chemical_list: D006859:Hydrogen; D008697:Methane