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

Abstract

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.

Authors:
;  [1]
  1. Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South, P.O. Box 6980, 76049 Karlsruhe (Germany)
Publication Date:
OSTI Identifier:
22415496
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABSORPTION SPECTRA; AMINES; APPROXIMATIONS; ATOMS; CATIONS; COBALT COMPLEXES; EXCITED STATES; HARTREE-FOCK METHOD; LIFETIME; L-S COUPLING; MOLECULES; RELATIVISTIC RANGE; SPINORS; TRIPLETS

Citation Formats

Krause, Katharina, and Klopper, Wim, E-mail: klopper@kit.edu. Description of spin–orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory. United States: N. p., 2015. Web. doi:10.1063/1.4908536.
Krause, Katharina, & Klopper, Wim, E-mail: klopper@kit.edu. Description of spin–orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory. United States. doi:10.1063/1.4908536.
Krause, Katharina, and Klopper, Wim, E-mail: klopper@kit.edu. Sat . "Description of spin–orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory". United States. doi:10.1063/1.4908536.
@article{osti_22415496,
title = {Description of spin–orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory},
author = {Krause, Katharina and Klopper, Wim, E-mail: klopper@kit.edu},
abstractNote = {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.},
doi = {10.1063/1.4908536},
journal = {Journal of Chemical Physics},
number = 10,
volume = 142,
place = {United States},
year = {Sat Mar 14 00:00:00 EDT 2015},
month = {Sat Mar 14 00:00:00 EDT 2015}
}