Partitioning of the interaction‐induced polarizability of molecules in helium environments,International Journal of Quantum Chemistry

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Partitioning of the interaction‐induced polarizability of molecules in helium environments
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-11-20 , DOI: 10.1002/qua.26544
Marta Chołuj ₁ , Bartosz Błasiak ₁ , Wojciech Bartkowiak ₁

Affiliation

In this study, we analyze the correspondence between the spatial confinement represented by the real chemical environment in the form of helium clusters and by the repulsive analytical potential. In doing so, we perform a decomposition of the interaction‐induced polarizability of the LiH and HF molecules in various helium environments into electrostatic, exchange, repulsion and polarization contributions. The obtained results show that in the low and medium orbital compression region the behavior of the repulsion contribution to the interaction‐induced polarizability of LiH and HF embedded in helium environments is in line with the behavior of the total polarizability of molecules entrapped within the repulsive confining potential.

中文翻译：

氦环境中分子相互作用的极化极化作用的划分

在这项研究中，我们分析了以氦团簇形式的实际化学环境和斥力分析势所代表的空间限制之间的对应关系。在此过程中，我们将LiH和HF分子在各种氦环境中的相互作用诱导的极化率分解为静电，交换，排斥和极化贡献。获得的结果表明，在低轨道和中轨道压缩区内，排斥作用对嵌入氦气环境中的LiH和HF相互作用诱导的极化率的行为与排斥约束中截留的分子的总极化率的行为一致潜在的。

更新日期：2020-11-20

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