### 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 ^{19}F and ^{195}Pt high-resolution nuclear magnetic resonance spectra and its undisturbed ir and Raman spectra of PtF_{6}. 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 original | English |
---|---|

Número de artículo | 034502 |

Publicación | Physical Review A |

Volumen | 77 |

N.º | 3 |

DOI | |

Estado | Published - 1 ene 2008 |

### Huella dactilar

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Citar esto

*Physical Review A*,

*77*(3), [034502]. https://doi.org/10.1103/PhysRevA.77.034502

}

*Physical Review A*, vol. 77, n.º 3, 034502. https://doi.org/10.1103/PhysRevA.77.034502

**Ground state of octahedral platinum hexafluoride.** / Alvarez-Thon, Luis; David, J.; Arratia-Pérez, Ramiro; Seppelt, Konrad.

Resultado de la investigación: Article

TY - JOUR

T1 - Ground state of octahedral platinum hexafluoride

AU - Alvarez-Thon, Luis

AU - David, J.

AU - Arratia-Pérez, Ramiro

AU - Seppelt, Konrad

PY - 2008/1/1

Y1 - 2008/1/1

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=63849227812&partnerID=8YFLogxK

U2 - 10.1103/PhysRevA.77.034502

DO - 10.1103/PhysRevA.77.034502

M3 - Article

AN - SCOPUS:63849227812

VL - 77

JO - Physical Review A

JF - Physical Review A

SN - 2469-9926

IS - 3

M1 - 034502

ER -