liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Relativistic effects on Sternheimer shieldings and the polarizabilities of the electric-field gradient at the nucleus: HX (X = F,Cl,Br,I,At) and Br 2
Ist. per i Processi Chimico-Fisici, Consiglio Nazionale delle Ricerche, via G. Moruzzi 1, I-56126 Pisa, Italy.
Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
2003 (English)In: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 633, no 2-3, 163-176 p.Article in journal (Refereed) Published
Abstract [en]

We investigate the relativistic effects on the electric field gradient (EFG) at the nucleus, the generalized Stemheimer shielding constants, and the EFG polarizabilities using analytic quadratic response theory at the four-component Dirac-Hartree-Fock level of theory. Particular attention is paid to the basis set requirements for calculations at the four-component level of theory of these higher-order properties involving operators that probe both the near-nucleus and the outer regions of the electron density. Our results show that relativistic effects become non-negligible for the hydrogen halides starting with hydrogen bromide and the heavier members of the group 17 halides. Interestingly, the relativistic effects are much more pronounced for the heavy-atom in hydrogen bromide, being about 10% for most of the generalized EFG polarizabilities, than in the homonuclear diatomic molecule Br2, where relativistic effects in general are much less than 10%. © 2003 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2003. Vol. 633, no 2-3, 163-176 p.
Keyword [en]
Dirac-Hartree-Fock, Electric field gradient at the nucleus, Electric properties, Hydrogen halides, Relativity, Stemheimer sheildings
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-46515DOI: 10.1016/S0166-1280(03)00272-0OAI: diva2:267411
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2011-01-13

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Norman, Patrick
By organisation
The Institute of TechnologyComputational Physics
In the same journal
Journal of Molecular Structure: THEOCHEM
Engineering and Technology

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 116 hits
ReferencesLink to record
Permanent link

Direct link