High accuracy AB initio calculation of metal quadrupole-coupling paramenters

Cheng, Lan

Permalink

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

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

Date of Ingest

• 2014-09-17T16:55:50Z
• 2015-04-14T18:43:03Z

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

Genre of Resource

Conference Paper / Presentation

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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