The electronic states of Ni2 and Ni2+

来自 ACS

阅读量：

作者：

展开

摘要：

Extensive generalized valence bond (GVB) and configuration interaction calculations (POL-CI) have been carried out for the lowest states of Ni2 and Ni2+ for bond lengths from 1.6 to 4.0 . The six lowest states of Ni2 are found to be essentially degenerate with an average equilibrium bond length Re = 2.04 and De = 2.92 eV. A 4Σu- ground state is found for the ion with a bond length Re = 1.96 and dissociation energy De = 4.14 eV. The bonding of Ni is dominated by the interactions of the 4s orbitals on each Ni with each Ni of Ni2 corresponding to a (4s)1(3d)9 configuration. The lowest states lead to singly occupied δ orbitals on each center with other 3d occupations leading to 100 electronic states within about 1.0 eV of the ground state.

展开

关键词：

Theoretical or Mathematical/ bond lengths bonds (chemical) molecular dissociation energies molecular electron correlations molecular electronic states nickel VB calculations/ electronic states Ni 2 Ni 2+ configuration interaction calculations lowest states degenerate bond length dissociation energy bonding generalised valence bond calculations POL-CI/ A3120R Valence bond calculations (ab initio or not) (atoms and molecules) A3120T Electron correlation and CI calculations (atoms and molecules) A3150 Excited states of atoms and molecules A3520D Interatomic distances and angles in molecules A3520G Molecular bond strengths, dissociation energies, hydrogen bonding