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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Potential Energy Surfaces for F-H_2 and Cl-H_2: Long-Range Interactions and Nonadiabatic Couplings
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Potential Energy Surfaces for F-H_2 and Cl-H_2: Long-Range Interactions and Nonadiabatic Couplings

机译：F-H_2和Cl-H_2的势能面：长程相互作用和非绝热耦合

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摘要

The intermediate and long-range behavior of the three lowest doublet potential energy surfaces for the F(~2P_j)-H_2 and Cl(~2P_j)-H_2 systems has been studied, using a harmonic expansion of the potential, where the dependence on the relative orientation of the half-filled orbital of the open-shell atom and the molecular axis has been given in terms of bipolar spherical harmonics, whereas the coefficient modulate the effect of the variation of the intermolecular distance. The contribution of van der Waals, electrostatic, and charge-transfer interactions to the strength and the intermolecular distance dependence of each radial term are derived from previous molecular beam scattering experiments and from correlation formulas. The latter provide the link of these quantities to basic properties of the interacting partners. Besides describing elastic and inelastic channels, these surfaces also provide accurate information on the entrance channel for reactions.
机译：使用势能的谐波展开研究了F（〜2P_j）-H_2和Cl（〜2P_j）-H_2系统的三个最低双重态势能面的中距离和远距离行为。开壳原子的半填充轨道和分子轴的相对取向已经根据双极性球谐函数给出，而该系数调节了分子间距离变化的影响。范德华力，静电和电荷转移相互作用对每个径向项的强度和分子间距离依赖性的贡献来自先前的分子束散射实验和相关公式。后者提供了这些数量与相互作用伙伴基本属性的联系。除了描述弹性和非弹性通道外，这些表面还提供了入口通道上用于反应的准确信息。

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