Theoretical study on collision dynamics of H+ + CH4 at low energies

Cong Zhang Gao, Jing Wang, Feng Wang, Feng Shou Zhang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

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.

Original languageEnglish
Article number054308
JournalJournal of Chemical Physics
Volume140
Issue number5
DOIs
Publication statusPublished - 7 Feb 2014

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