Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes

被引：26
作者：
Autschbach, Jochen [1 ]
机构：
[1] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA
来源：
COMMENTS ON INORGANIC CHEMISTRY | 2016年 / 36卷 / 04期
关键词：
DENSITY-FUNCTIONAL CALCULATIONS; MATRIX RENORMALIZATION-GROUP; ORDER REGULAR APPROXIMATION; SPIN-ORBIT; PERTURBATIONAL TREATMENT; AB-INITIO; SHIFTS; POLARIZATION; CHEMISTRY;
D O I：
10.1080/02603594.2015.1121874
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Electron orbitals are ubiquitous in chemistry for the description of bonding and molecular properties. This article outlines a theoretical framework for the generation and application of orbitals for the analysis of the electronic structure, chemical bonding, and magnetic properties of metal complexes from relativistic quantum chemical wave-function calculations. Examples from the author's research of f-element complexes are used to illustrate these concepts, with emphasis on open-shell systems.
引用
收藏
页码：215 / 244
页数：30
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