### 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 | Inglés |
---|---|

Páginas (desde-hasta) | 5177-5183 |

Número de páginas | 7 |

Publicación | Journal of Physical Chemistry |

Volumen | 91 |

N.º | 20 |

Estado | Publicada - 1987 |

### Áreas temáticas de ASJC Scopus

- Química física y teórica
- Ingeniería (todo)

## Huella Profundice en los temas de investigación de 'Geometry, bonding, and optical and magnetic properties of Cu(CO)3. A theoretical study'. En conjunto forman una huella única.

## Citar esto

*Journal of Physical Chemistry*,

*91*(20), 5177-5183.