Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • 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
2003 (engelsk)Inngår i: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 633, nr 2-3, s. 163-176Artikkel i tidsskrift (Fagfellevurdert) 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%.

sted, utgiver, år, opplag, sider
2003. Vol. 633, nr 2-3, s. 163-176
Emneord [en]
Dirac-Hartree-Fock, Electric field gradient at the nucleus, Electric properties, Hydrogen halides, Relativity, Stemheimer sheildings, bromine, hydrobromic acid, article, atom, electric field, electrochemistry, electron, molecular dynamics, polarization
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-198800DOI: 10.1016/S0166-1280(03)00272-0Scopus ID: 2-s2.0-0042971789OAI: oai:DiVA.org:kth-198800DiVA, id: diva2:1058929
Merknad

QC 20161222

Tilgjengelig fra: 2016-12-21 Laget: 2016-12-21 Sist oppdatert: 2017-11-29bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Søk i DiVA

Av forfatter/redaktør
Norman, P.
I samme tidsskrift
Journal of Molecular Structure: THEOCHEM

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 4 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf