The bending-corrected-rotating-linear-model calculations of the rate constants for the H+H2 reaction and its isotopic variants at low temperatures: the effect of van der Waals well
The bending-corrected-rotating-linear-model calculations of the rate constants for the H+H2 reaction and its isotopic variants at low temperatures: the effect of van der Waals well
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低温下 H2 反应及其同位素变体的弯曲校正旋转线性模型计算：范德华效应
DOI：
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发表时间：
1990
期刊：
影响因子：
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通讯作者：
S. Sato
中科院分区：
文献类型：
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作者：
T. Takayanagi;S. Sato
采用Liu-Siegbahn-Truhlar-Horowitz和双多体展开势能面上的弯曲修正旋转线性模型计算了低碰撞能下H+H2反应及其同位素变体的反应截面。当温度低于10 K时，两个势面中的货车范德华威尔斯阱对计算的速率常数有显著影响.两个势面效应的差异取决于H3的结合态是否形成以及结合态离解离阈值的距离。
The reactive cross sections for the H+H2 reaction and its isotopic variants at low collision energies have been calculated using the bending‐corrected‐rotating‐linear model on the Liu–Siegbahn–Truhlar–Horowitz and double‐many‐body‐expansion potential energy surfaces. Van der Waals wells included in both potential surfaces significantly affected the calculated rate constants at the temperatures lower than 10 K. The difference in the effect between two potential surfaces resulted from whether or not the bound state of H3 is formed and how close the bound state is located to the dissociation threshold.