Ground state of octahedral platinum hexafluoride

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

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number034502
JournalPhysical Review A
Volume77
Issue number3
DOIs
Publication statusPublished - 1 Jan 2008

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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