Relativistic molecular orbital study of the optical and magnetic properties of hexachloro protactinate (IV): PaCl6 2-

Ramiro Arratia-Ṕrez, Gulzari L. Malli

Resultado de la investigación: Article

2 Citas (Scopus)

Resumen

Our ab initio all-electron Dirac-Fock and the corresponding nonrelativistic limit calculations performed at four Pa-Cl bond distances yield for octahedral Pa Cl6 2- the optimized Pa-Cl bond distances of 2.758 and 2.771 Å, respectively. Dirac scattered wave and its nonrelativistic limit calculations are performed at the optimized Pa-Cl bond distances using a first-order perturbation procedure to obtain the molecular g and hyperfine tensors for the octahedral anion Pa Cl6 2-. The calculated Zeeman and Pa231 hyperfine interactions are in fairly good agreement with the electron paramagnetic resonance and electron nuclear double resonance values of the Pa4+ impurity site in the octahedral Cs2 Zr Cl6 lattice. The calculated relativistic transition energies of the 5f→5f and 5f→6d absorption bands are also in good agreement with the experimental results.

Idioma originalEnglish
PublicaciónJournal of Chemical Physics
Volumen124
N.º7
DOI
EstadoPublished - 28 feb 2006

Huella dactilar

Molecular orbitals
Magnetic properties
molecular orbitals
Optical properties
magnetic properties
optical properties
Electrons
Electron transitions
Tensors
Anions
Paramagnetic resonance
Absorption spectra
Impurities
electron paramagnetic resonance
electrons
tensors
anions
absorption spectra
perturbation
impurities

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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abstract = "Our ab initio all-electron Dirac-Fock and the corresponding nonrelativistic limit calculations performed at four Pa-Cl bond distances yield for octahedral Pa Cl6 2- the optimized Pa-Cl bond distances of 2.758 and 2.771 {\AA}, respectively. Dirac scattered wave and its nonrelativistic limit calculations are performed at the optimized Pa-Cl bond distances using a first-order perturbation procedure to obtain the molecular g and hyperfine tensors for the octahedral anion Pa Cl6 2-. The calculated Zeeman and Pa231 hyperfine interactions are in fairly good agreement with the electron paramagnetic resonance and electron nuclear double resonance values of the Pa4+ impurity site in the octahedral Cs2 Zr Cl6 lattice. The calculated relativistic transition energies of the 5f→5f and 5f→6d absorption bands are also in good agreement with the experimental results.",
author = "Ramiro Arratia-Ṕrez and Malli, {Gulzari L.}",
year = "2006",
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journal = "Journal of Chemical Physics",
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TY - JOUR

T1 - Relativistic molecular orbital study of the optical and magnetic properties of hexachloro protactinate (IV)

T2 - PaCl6 2-

AU - Arratia-Ṕrez, Ramiro

AU - Malli, Gulzari L.

PY - 2006/2/28

Y1 - 2006/2/28

N2 - Our ab initio all-electron Dirac-Fock and the corresponding nonrelativistic limit calculations performed at four Pa-Cl bond distances yield for octahedral Pa Cl6 2- the optimized Pa-Cl bond distances of 2.758 and 2.771 Å, respectively. Dirac scattered wave and its nonrelativistic limit calculations are performed at the optimized Pa-Cl bond distances using a first-order perturbation procedure to obtain the molecular g and hyperfine tensors for the octahedral anion Pa Cl6 2-. The calculated Zeeman and Pa231 hyperfine interactions are in fairly good agreement with the electron paramagnetic resonance and electron nuclear double resonance values of the Pa4+ impurity site in the octahedral Cs2 Zr Cl6 lattice. The calculated relativistic transition energies of the 5f→5f and 5f→6d absorption bands are also in good agreement with the experimental results.

AB - Our ab initio all-electron Dirac-Fock and the corresponding nonrelativistic limit calculations performed at four Pa-Cl bond distances yield for octahedral Pa Cl6 2- the optimized Pa-Cl bond distances of 2.758 and 2.771 Å, respectively. Dirac scattered wave and its nonrelativistic limit calculations are performed at the optimized Pa-Cl bond distances using a first-order perturbation procedure to obtain the molecular g and hyperfine tensors for the octahedral anion Pa Cl6 2-. The calculated Zeeman and Pa231 hyperfine interactions are in fairly good agreement with the electron paramagnetic resonance and electron nuclear double resonance values of the Pa4+ impurity site in the octahedral Cs2 Zr Cl6 lattice. The calculated relativistic transition energies of the 5f→5f and 5f→6d absorption bands are also in good agreement with the experimental results.

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U2 - 10.1063/1.2173251

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JO - Journal of Chemical Physics

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