Computed potential surfaces for six low-lying states of Ni3.

SCF/CCI calculations are presented for selected portions of the potential surfaces for six low-lying states of Ni3. The calculations use the effective core potentials developed by Hay and Wadt. For near equilateral triangle geometries, four states were studied, all of which arise from three Ni atoms in the 4s13d9 state. The 4s electron configuration here is 4sa’214se1, which leads to Jahn–Teller distortion analogous to Cu3. All of these states are within 0.04 eV of each other. For linear geometries two states were studied. The first linear state, which arises from three Ni atoms in the 4s13d9 state, is 0.16 eV higher than the corresponding near equilateral triangle state. The second linear state, which has one 4s23d8 center atom and the other two atoms in the 4s13d9 state, is estimated to be nearly degenerate (within 0.01 eV) with the near equilateral triangle structures. [ABSTRACT FROM AUTHOR]