期刊
CHEMICAL PHYSICS
卷 405, 期 -, 页码 189-196出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2012.08.002
关键词
Dissociative electron attachment; Electron collision; Temporary anion; Reaction dynamics
资金
- Ministry of Education, Culture, Sports, Science, and Technology of Japan [21550005]
- Grants-in-Aid for Scientific Research [21550005, 24550008] Funding Source: KAKEN
We propose a practical computational scheme to obtain temperature dependence of dissociative electron attachment cross sections to polyatomic molecules within a local complex potential theory formalism. First we perform quantum path-integral molecular dynamics simulations on the potential energy surface for the neutral molecule in order to sample initial nuclear configurations as well as momenta. Classical trajectories are subsequently integrated on the potential energy surface for the anionic state and survival probabilities are simultaneously calculated along the obtained trajectories. We have applied this simple scheme to dissociative electron attachment processes to H2O and CF3Cl, for which several previous studies are available from both the experimental and theoretical sides. (C) 2012 Elsevier B.V. All rights reserved.
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