Description of spin-orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory

被引：22

作者：

Krause, Katharina ^{[1
]}

Klopper, Wim ^{[1
]}

机构：

[1] Karlsruhe Inst Technol, Inst Phys Chem, Theoret Chem Grp, D-76049 Karlsruhe, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2015年 / 142卷 / 10期

关键词：

ENERGY-LEVELS; POLARIZATION PROPAGATOR; IDENTITY APPROXIMATION; EXCITATION-ENERGIES; TRANSITION MOMENTS; LARGE MOLECULES; MODEL CC2; ATOMS; WAVELENGTHS; RESOLUTION;

D O I：

10.1063/1.4908536

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A generalization of the approximated coupled-cluster singles and doubles method and the algebraic diagrammatic construction scheme up to second order to two-component spinors obtained from a relativistic Hartree-Fock calculation is reported. Computational results for zero-field splittings of atoms and monoatomic cations, triplet lifetimes of two organic molecules, and the spin-forbidden part of the UV/Vis absorption spectrum of tris(ethylenediamine) cobalt(III) are presented. (C) 2015 AIP Publishing LLC.

引用

页数：7

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