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

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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
Identifiers
URN: urn:nbn:se:liu:diva-46515DOI: 10.1016/S0166-1280(03)00272-0OAI: oai:DiVA.org:liu-46515DiVA: diva2:267411
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-13

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Norman, Patrick

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

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 128 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf