The Nickel Dimer and Trimer
The chemical bonds and the low-lying electronic states of the molecules Ni2 and Ni3 have been investigated by performing all electron ab initio Hartree-Fock and configuration interaction calculations. The results reveal that the chemical bonds in Ni2 and Ni3 are of similar natures. Thus, in each molecule the bond is mainly due to a delocalized molecular orbital composed of the Ni 4s orbitals. The 3d electrons localize around the nuclei, and their weak interactions give rise to “bands” of low-lying electronic states. As for the Ni2 molecule, the lowest lying states of the linear Ni3 molecule are due to a localized hole in the 3dδ subshell of each Ni atom. The ground state of the Ni3 molecule has been derived as 5A2[...(18a1)2...(3a2)2(4a2)1(5a2)1....(13b1)2(14b1)1....(6b2)2 (7b2)1]. With the Ni-Ni bond distances fixed to 4.709 a.u., the bent Ni3 molecule with a Ni-Ni-Ni angle of 90° is found to be 0.08eV more stable than the linear molecule and 0.29eV more stable than the triangular molecule.
KeywordsHole State Linear Molecule Localize Hole Transition Metal Cluster Configuration Interaction Calculation
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