## Abstract

Potential energy curves of the lowest electronic states of the Ni _{2} dimer are calculated near the equilibrium using the multireference ab initio methods including the spin-orbit interaction. Scalar-relativistic results fully confirm previous qualitative interpretations based on the correlation with atomic limits and the symmetry of vacancies in the atomic 3d ^{9} shells. Spin-orbit calculations firmly establish the symmetry of the ground state as ^{0} _{g} and give the excitation energies 70 ± 30 cm ^{-1} and 200 ± 80 cm ^{-1} for the lowest 0 ^{-} _{u} and 5 _{u} states, respectively. The model electronic spectrum of the Ni _{2} shows some trends that might be observed in matrix isolation far-infrared and electron spin resonance spectra.

Original language | English |
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Article number | 214304 |

Journal | Journal of Chemical Physics |

Volume | 136 |

Issue number | 21 |

DOIs | |

Publication status | Published - 7 Jun 2012 |

Externally published | Yes |