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Ground state of octahedral platinum hexafluoride

Acceso Cerrado
ID Minciencias: ART-0001163787-13
Ranking: ART-ART_A1

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 $^{\text{19}}\text{F}$ and $^{\text{195}}\text{P}\text{t}$ high-resolution nuclear magnetic resonance spectra and its undisturbed ir and Raman spectra of ${\text{PtF}}_{6}$. The excitation energies involving the $d\text{\ensuremath{-}}d$ 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.

Tópico:

Advanced Chemical Physics Studies

Citaciones:

Citations: 41
41

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Información de la Fuente:

SCImago Journal & Country Rank
FuentePhysical Review A
Cuartil año de publicaciónNo disponible
Volumen77
Issue3
PáginasNo disponible
pISSNNo disponible
ISSN1094-1622

Enlaces e Identificadores:

Minciencias IDART-0001163787-13Scienti ID0001163787-13Openalex URLhttps://openalex.org/W2089566016
Doi URLhttps://doi.org/10.1103/physreva.77.034502
Artículo de revista