On the isotropy of induced multipole moments in heavy ion complexes,Journal of Computational Chemistry

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On the isotropy of induced multipole moments in heavy ion complexes
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2017-11-20 , DOI: 10.1002/jcc.25121
Michael Trumm ₁

Affiliation

Polarization effects have been proven to play an important role in the theoretical description of chemical processes. With this respect, we report ab initio calculations describing multiconfigurational and relativistic effects as well as electron correlation to determine dipole‐ and quadrupole polarizabilities for all trivalent actinide and lanthanide ions. The results are used in an iterative point‐multipole model to compute polarization interaction for different metal compounds. Significant differences between the usage of isotropic polarizabilities for the coordinating ligands compared to the full tensor representation is found. Quadrupole contributions are found to be negligible for symmetric geometries but can contribute up to 30 kJ/mol to the polarization energy in specific cases. The employed method allows a parameter free study of multipole interactions for a wide variety of systems. © 2017 Wiley Periodicals, Inc.

中文翻译：

重离子配合物中诱导多极矩的各向同性

极化效应已被证明在化学过程的理论描述中起着重要作用。在这方面，我们报告了描述多构型和相对论效应以及电子相关性的 ab initio 计算，以确定所有三价锕系和镧系离子的偶极和四极极化率。结果用于迭代点多极模型以计算不同金属化合物的极化相互作用。发现与完整张量表示相比，协调配体的各向同性极化率的使用之间存在显着差异。发现四极杆的贡献对于对称几何形状可以忽略不计，但在特定情况下可以对极化能量贡献高达 30 kJ/mol。所采用的方法允许对各种系统的多极相互作用进行无参数研究。© 2017 威利期刊公司。

更新日期：2017-11-20

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