University of Illinois Urbana-Champaign

High accuracy AB initio calculation of metal quadrupole-coupling paramenters

Cheng, Lan

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https://hdl.handle.net/2142/51023

Description

Title
High accuracy AB initio calculation of metal quadrupole-coupling paramenters
Author(s)
Cheng, Lan
Contributor(s)
  • Gauss, Jürgen
  • Stanton, John F.
Issue Date
2014-06-20
Keyword(s)
Theory and Computation
Abstract
Accurate quantum-chemical calculations of metal quadrupole-coupling parameters are challenging due to the sensitivity of these parameters to both relativistic and electron-correlation effects. In the present study we have employed the spin-free exact two-component theory in its one-electron variant for a cost-effective treatment of scalar-relativistic effects in combination with coupled-cluster methods for a systematic incorporation of electron correlation. Spin-orbit effects have been included by means of perturbation theory at the Hartree-Fock self-consistent-field level. The accuracy and applicability of the model presented here is demonstrated with calculations of metal quadrupole-coupling parameters for a set of copper and gold compounds.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Language
English
Permalink
http://hdl.handle.net/2142/51023
DOI
https://doi.org/10.15278/isms.2014.FC06
Copyright and License Information
Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY