http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39240
Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens - A Dirac-Hartree-Fock study. (Articolo in rivista)
- Type
- Label
- Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens - A Dirac-Hartree-Fock study. (Articolo in rivista) (literal)
- Anno
- 2003-01-01T00:00:00+01:00 (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Pecul M., Rizzo A. (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Note
- ISI Web of Science (WOS) (literal)
- Titolo
- Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens - A Dirac-Hartree-Fock study. (literal)
- Abstract
- The geometric derivatives of the static and dynamic electric
dipole polarizability have been calculated at the all-electron
Dirac-Hartree-Fock level for the dihalogen molecules F$_2$,
Cl$_2$, Br$_2$, and I$_2$ and for the hydrogen halides HF, HCl,
HBr, and HI. A comparison with the non relativistic Hartree-Fock
values shows that the relativistic corrections tend to be larger
for the geometric derivatives of the polarizabilities than for the
polarizabilities. The frequency dispersion of the corrections due
to relativity is significant for the molecules containing bromine
and iodine. As expected, for the same molecules relativistic
effects are sizable, and they improve the agreement between theory
and experiment for the electric dipole polarizabilities. In the
case of the Raman scattering cross sections, only a few
experimental data are available. In general the relativistic
effects are in this case within the range of the experimental
error. (literal)
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