期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 6, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3624342
关键词
-
资金
- Alexander von Humboldt Stiftung
- Deutsche Forschungsgemeinschaft
- Fonds der chemischen Industrie
- National Science Foundation [CHE-1012479]
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method is applied to simulate the quantum dynamics and thermal rate constant of the Azzouz-Borgis model of proton transfer in a polar solvent. To this end, the original atomistic potential is mapped to a system-bath model. Employing the flux correlation function formalism and importance sampling techniques, accurate quantum mechanical rate constants are obtained, which provide a benchmark for evaluating approximate approaches to study the quantum dynamics of condensed-phase chemical reactions. Furthermore, the validity of the mapping procedure is discussed based on the comparison of the classical dynamics of the original atomistic Azzouz-Borgis model and the mapped system-bath model. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3624342]
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据