Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H2O → OH + H2
Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H2O → OH + H2
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DOI：
10.1063/1.3626525
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发表时间：
2011-08-28
影响因子：
4.4
通讯作者：
Guo, Hua
中科院分区：
文献类型：
--
作者：
Jiang, Bin;Xie, Daiqian;Guo, Hua
提出了一种基于切比舍夫的通量-通量相关函数法，用于计算双分子反应的多初始状态选择反应概率。基于量子跃迁态理论，该方法使用精确的切比雪夫传播子，向反应物渐近线传播跃迁态波包。如果需要许多初始状态选择的反应概率，则该方法是准确和有效的。将此方法应用于标题反应，以阐明H2O的反振动态对其反应活性的影响。比较了几种势能面计算结果。(C) 2011年美国物理研究所。(doi: 10.1063/1.3626525)
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]