http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39249
Relativistic effects on Sternheimer shieldings and the polarizabilities of the electric field gradient at the nucleus. (Articolo in rivista)
- Type
- Label
- Relativistic effects on Sternheimer shieldings and the polarizabilities of the electric field gradient at the nucleus. (Articolo in rivista) (literal)
- Anno
- 2003-01-01T00:00:00+01:00 (literal)
- Alternative label
Rizzo, A; Ruud, K.; Norman, P. (2003)
Relativistic effects on Sternheimer shieldings and the polarizabilities of the electric field gradient at the nucleus.
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Rizzo, A; Ruud, K.; Norman, P. (literal)
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- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Note
- ISI Web of Science (WOS) (literal)
- Titolo
- Relativistic effects on Sternheimer shieldings and the polarizabilities of the electric field gradient at the nucleus. (literal)
- Abstract
- We investigate the relativistic effects on the electric field gradient
(EFG) at the nucleus, the generalized Sternheimer 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 Br$_2$, where relativistic effects in
general are much less than 10\%. (literal)
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