The He–OCS van der Waals potential from model calculations: Bound states, stable structures, and vibrational couplings
The He–OCS van der Waals potential from model calculations: Bound states, stable structures, and vibrational couplings
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模型计算中的 He-OCS 范德华势：束缚态、稳定结构和振动耦合
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
F. Paesani
中科院分区：
文献类型：
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作者：
F. Gianturco;F. Paesani
在后Hartree-Fock水平上，利用密度泛函理论计算了线性OCS分子与氦原子之间的相对距离和取向，并对排斥和短程阱区进行了处理，同时通过微扰修正将色散相互作用和吸引部分考虑在内.得到了货车德瓦耳斯（vdW）复合物的束缚态，并讨论了最稳定结构的几何构型。计算了相互作用对分子间坐标的依赖关系，得到并分析了原子核ν3伸缩运动的振动绝热项和非绝热项.
A large number of relative distances and orientations between the linear OCS molecule and a helium atom are computed using density functional theory at the post-Hartree–Fock level to treat the repulsive and the short-range well regions, while the dispersion interaction and the attractive parts are included via perturbative corrections. The bound states of the van der Waals (vdW) complex are obtained and the geometries of the most stable structures discussed. The interaction dependence on the intermolecular coordinates is also computed and the corresponding vibrationally adiabatic and nonadiabatic terms obtained and analyzed for the ν3 stretching motion of the nuclei.