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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Application of symmetry-adapted perturbation theory to small ionic systems
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Application of symmetry-adapted perturbation theory to small ionic systems

机译：对称性摄动理论在小型离子系统中的应用

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摘要

The application of symmetry-adapted perturbation theory (SAPT) to small ionic systems was investigated in the context of the accuracy of calculated interaction energies for alkali halides. Two forms of alkali halides were considered: ion pairs M ~+X ~- (M = Li, Na, K, Rb, and X = F, Cl, Br, I) and dimers (MX) _2. The influence of the order of energy correction terms included in SAPT and the effect of the so-called hybrid approach to SAPT on the accuracy of the calculated energies (such as the interaction energies in the ion pairs and the binding energies in the dimers with respect to two free monomers) were studied. The effects of the size of basis sets, combined with SAPT, on the accuracy were also established.
机译：在计算碱卤化物相互作用能的准确性的背景下，研究了对称自适应扰动理论（SAPT）在小型离子系统中的应用。考虑了两种形式的碱金属卤化物：离子对M〜+ X〜-（M = Li，Na，K，Rb，X = F，Cl，Br，I）和二聚体（MX）_2。 SAPT中包含的能量校正项顺序的影响以及对SAPT的所谓混合方法对计算出的能量（例如，离子对中的相互作用能和二聚体中的结合能）的准确性的影响对两种游离单体进行了研究）。还确定了基集大小与SAPT相结合对准确性的影响。

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