Analysis of the potential energy surface of Ar–NH3
Analysis of the potential energy surface of Ar–NH3
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Ar-NH3 势能面分析
DOI：
10.1063/1.457249
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发表时间：
1989
影响因子：
4.4
通讯作者：
S. Scheiner
中科院分区：
文献类型：
--
作者：
G. Chal;asiński;S. M. Cybulski;M. Szczęśniak;S. Scheiner
将超分子Mo/ller-Plesset处理与分子间力的微扰理论相结合，分析了Ar-NH_3体系的势能面。自洽场（SCF）势的各向异性由一阶交换排斥决定。二阶色散能，占主导地位的吸引力贡献，在一阶交换的倒数意义上是各向异性的，即，一个中的最小值几乎与另一个中的最大值重合。估计的交换效应的二阶相关校正最小值几乎为ΔESCF的一半，并且对e（20）disp的各向异性具有“平滑"效应。将ΔESCF与色散能（SCF+D）结合起来的模型不足以定量描述相互作用能的径向和角度依赖性。还对Ar-NH 3和Ar-PH 3以及Ar二聚体进行了比较。
The combination of supermolecular Mo/ller–Plesset treatment with the perturbation theory of intermolecular forces is applied in the analysis of the potential energy surface of Ar–NH3. Anisotropy of the self‐consistent field (SCF) potential is determined by the first‐order exchange repulsion. Second‐order dispersion energy, the dominating attractive contribution, is anisotropic in the reciprocal sense to the first‐order exchange, i.e., minima in one nearly coincide with maxima in the other. The estimated second‐order correlation correction to the exchange effect is nearly as large as a half ΔESCF in the minimum and has a ‘‘smoothing’’ effect on the anisotropy of e(20)disp. The model which combines ΔESCF with dispersion energy (SCF+D) is not accurate enough to quantitatively describe both radial and angular dependence of interaction energy. Comparison is also made between Ar–NH3 and Ar–PH3, as well as with the Ar dimer.