Ground state of octahedral platinum hexafluoride

Luis Alvarez-Thon, J. David, Ramiro Arratia-Pérez, Konrad Seppelt

Resultado de la investigación: Article

32 Citas (Scopus)

Resumen

All previously published nonrelativistic and scalar relativistic electronic structure calculations of platinum hexafluoride predict a paramagnetic distorted octahedral molecule with a triplet ground state. The four-component spin-free method also predicts a distorted octahedral molecule with longest axial Pt-F bond due to the Jahn-Teller effect. However, four-component Dirac molecular Hartree-Fock and density-functional theory DFT and the two-component zeroth-order regular approach ZORA including spin-orbit interaction calculations predict a diamagnetic octahedral molecule with a closed-shell ground state, which is in accordance with the observation of the 19F and 195Pt high-resolution nuclear magnetic resonance spectra and its undisturbed ir and Raman spectra of PtF6. The excitation energies involving the d-d transitions are well calculated by performing time-dependent DFT calculations using the two-component ZORA method. Thus, its octahedral molecular structure with a closed-shell ground state is stabilized by the effect of a spin-orbit interaction.

Idioma originalEnglish
Número de artículo034502
PublicaciónPhysical Review A
Volumen77
N.º3
DOI
EstadoPublished - 1 ene 2008

Huella dactilar

platinum
ground state
spin-orbit interactions
molecules
Jahn-Teller effect
molecular structure
Raman spectra
scalars
density functional theory
electronic structure
nuclear magnetic resonance
high resolution
excitation
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Citar esto

Alvarez-Thon, Luis ; David, J. ; Arratia-Pérez, Ramiro ; Seppelt, Konrad. / Ground state of octahedral platinum hexafluoride. En: Physical Review A. 2008 ; Vol. 77, N.º 3.
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Ground state of octahedral platinum hexafluoride. / Alvarez-Thon, Luis; David, J.; Arratia-Pérez, Ramiro; Seppelt, Konrad.

En: Physical Review A, Vol. 77, N.º 3, 034502, 01.01.2008.

Resultado de la investigación: Article

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AB - All previously published nonrelativistic and scalar relativistic electronic structure calculations of platinum hexafluoride predict a paramagnetic distorted octahedral molecule with a triplet ground state. The four-component spin-free method also predicts a distorted octahedral molecule with longest axial Pt-F bond due to the Jahn-Teller effect. However, four-component Dirac molecular Hartree-Fock and density-functional theory DFT and the two-component zeroth-order regular approach ZORA including spin-orbit interaction calculations predict a diamagnetic octahedral molecule with a closed-shell ground state, which is in accordance with the observation of the 19F and 195Pt high-resolution nuclear magnetic resonance spectra and its undisturbed ir and Raman spectra of PtF6. The excitation energies involving the d-d transitions are well calculated by performing time-dependent DFT calculations using the two-component ZORA method. Thus, its octahedral molecular structure with a closed-shell ground state is stabilized by the effect of a spin-orbit interaction.

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