### Resumen

A detailed analysis of the geometry, bonding, and optical and magnetic properties of copper tricarbonyl is presented. The molecule is shown to be planar, with D_{3h} symmetry. The calculations show good agreement with optical spectral data and with the observed ^{63}Cu and ^{13}C hyperfine tensors. Spin-orbit and spin-polarization effects contribute to the axial departure of the ^{13}C and ^{17}O hyperfine tensors. Spin-orbit effects are modelled through a four-component relativistic molecular orbital formalism, and core spin-polarization effects are estimated from quasi-relativistic spin-unrestricted calculations. Spin-orbit effects introduce significant ligand orbital mixings, split the metal-based 3d orbitals by ∼0.15 eV, and introduce small but nonnegligible "orbital" contributions to the hyperfine tensors at the Cu, C, and O sites. The calculations predict that the unpaired electron spends most of its time on the CO ligand and has about 25% copper 4p_{z} character.

Idioma original | English |
---|---|

Páginas (desde-hasta) | 5177-5183 |

Número de páginas | 7 |

Publicación | Journal of Physical Chemistry |

Volumen | 91 |

N.º | 20 |

Estado | Published - 1987 |

### Huella dactilar

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Engineering(all)

### Citar esto

*Journal of Physical Chemistry*,

*91*(20), 5177-5183.

}

*Journal of Physical Chemistry*, vol. 91, n.º 20, pp. 5177-5183.

**Geometry, bonding, and optical and magnetic properties of Cu(CO)3. A theoretical study.** / Arratia-Perez, Ramiro; Axe, Frank U.; Marynick, Dennis S.

Resultado de la investigación: Article

TY - JOUR

T1 - Geometry, bonding, and optical and magnetic properties of Cu(CO)3. A theoretical study

AU - Arratia-Perez, Ramiro

AU - Axe, Frank U.

AU - Marynick, Dennis S.

PY - 1987

Y1 - 1987

N2 - A detailed analysis of the geometry, bonding, and optical and magnetic properties of copper tricarbonyl is presented. The molecule is shown to be planar, with D3h symmetry. The calculations show good agreement with optical spectral data and with the observed 63Cu and 13C hyperfine tensors. Spin-orbit and spin-polarization effects contribute to the axial departure of the 13C and 17O hyperfine tensors. Spin-orbit effects are modelled through a four-component relativistic molecular orbital formalism, and core spin-polarization effects are estimated from quasi-relativistic spin-unrestricted calculations. Spin-orbit effects introduce significant ligand orbital mixings, split the metal-based 3d orbitals by ∼0.15 eV, and introduce small but nonnegligible "orbital" contributions to the hyperfine tensors at the Cu, C, and O sites. The calculations predict that the unpaired electron spends most of its time on the CO ligand and has about 25% copper 4pz character.

AB - A detailed analysis of the geometry, bonding, and optical and magnetic properties of copper tricarbonyl is presented. The molecule is shown to be planar, with D3h symmetry. The calculations show good agreement with optical spectral data and with the observed 63Cu and 13C hyperfine tensors. Spin-orbit and spin-polarization effects contribute to the axial departure of the 13C and 17O hyperfine tensors. Spin-orbit effects are modelled through a four-component relativistic molecular orbital formalism, and core spin-polarization effects are estimated from quasi-relativistic spin-unrestricted calculations. Spin-orbit effects introduce significant ligand orbital mixings, split the metal-based 3d orbitals by ∼0.15 eV, and introduce small but nonnegligible "orbital" contributions to the hyperfine tensors at the Cu, C, and O sites. The calculations predict that the unpaired electron spends most of its time on the CO ligand and has about 25% copper 4pz character.

UR - http://www.scopus.com/inward/record.url?scp=15844410036&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:15844410036

VL - 91

SP - 5177

EP - 5183

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

SN - 0022-3654

IS - 20

ER -