期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3626525
关键词
-
资金
- US National Science Foundation (NSF) [CHE-0910828]
- National Natural Science Foundation of China (NNSFC) [20725312, 91021010]
- Ministry of Science and Technology [2007CB815201]
- Fundamental Research Funds for the Central Universities [1114020503]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0910828] Funding Source: National Science Foundation
A Chebyshev-based flux-flux correlation function approach is introduced for calculating multiple initial state selected reaction probabilities for bimolecular reactions. Based on the quantum transition-state theory, this approach propagates, with the exact Chebyshev propagator, transition-state wave packets towards the reactant asymptote. It is accurate and efficient if many initial state selected reaction probabilities are needed. This approach is applied to the title reaction to elucidate the influence of the H2O ro-vibrational states on its reactivity. Results from several potential energy surfaces are compared. (C) 2011 American Institute of Physics. [doi:10.1063/1.3626525]
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