Ground state of octahedral platinum hexafluoride

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

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

36 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 originalInglés
Número de artículo034502
PublicaciónPhysical Review A
Volumen77
N.º3
DOI
EstadoPublicada - 1 ene. 2008

Áreas temáticas de ASJC Scopus

  • Óptica y física atómica y molecular

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