### Resumen

The electronic structure of the neutral and cationic pentaatomic silver bare clusters is investigated by the Dirac scattered-wave (DSW) method. The results indicate that there is significant 5s_{1/2}-4d_{5/2} hybridization in the bonding molecular orbitals, due to relativistic effects. Molecular hyperfine interactions (hfi) are calculated for the paramagnetic species Ag_{5}^{q+} (q = 0, 2, and 4) through a first-order perturbation to the Dirac Hamiltonian. The ground state (^{2}E′) orbital degeneracy of Ag_{5} in D_{3h} geometry is removed by spin-orbit interaction leading to Kramers degeneracy, and consequently the D_{3h} geometry of Ag_{5} will not distort due to Jahn-Teller effect. It is found that the hyperfine coupling constants calculated by using a four-component wave function for the Ag_{5}^{2+} and Ag _{5}^{4+} clusters differ significantly from previously computed hfi using a second-order perturbation to the Schrödinger Hamiltonian. First ionization potentials and excitation energies are predicted for all the species as calculated by the spin-restricted transition state method.

Idioma original | Inglés |
---|---|

Páginas (desde-hasta) | 6610-6622 |

Número de páginas | 13 |

Publicación | The Journal of Chemical Physics |

Volumen | 85 |

N.º | 11 |

Estado | Publicada - 1986 |

### Áreas temáticas de ASJC Scopus

- Física y astronomía (todo)
- Química física y teórica

## Huella Profundice en los temas de investigación de 'Dirac scattered-wave study of trigonal bipyramidal silver clusters Ag <sub>5</sub><sup>q+</sup> (q=0,2-4)'. En conjunto forman una huella única.

## Citar esto

_{5}

^{q+}(q=0,2-4).

*The Journal of Chemical Physics*,

*85*(11), 6610-6622.