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Title:High accuracy AB initio calculation of metal quadrupole-coupling paramenters
Author(s):Cheng, Lan
Contributor(s):Gauss, Jürgen; Stanton, John F.
Subject(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.
Issue Date:2014-06-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Cheng, L.; Gauss, J.; Stanton, J.F. HIGH ACCURACY AB INITIO CALCULATION OF METAL QUADRUPOLE-COUPLING PARAMETERS. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.FC06
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/51023
DOI:10.15278/isms.2014.FC06
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/
Date Available in IDEALS:2014-09-17
2015-04-14


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