Withdraw
Loading…
High accuracy AB initio calculation of metal quadrupole-coupling paramenters
Cheng, Lan
Content Files


Loading…
Download Files
Loading…
Download Counts (All Files)
Loading…
Edit File
Loading…
Permalink
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
- 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/
Owning Collections
Manage Files
Loading…
Edit Collection Membership
Loading…
Edit Metadata
Loading…
Edit Properties
Loading…
Embargoes
Loading…