Journal of Chemical Physics, Vol.101, No.6, 4893-4902, 1994
The Chemical-Bonds in Cuh, Cu-2, NIH, and Ni-2 Studied with Multiconfigurational 2nd-Order Perturbation-Theory
The performance of multiconfigurational second order perturbation theory has been analyzed for the description of the bending in CuH, Cu-2, NiH, and Ni-2. Large basis sets based on atomic natural orbitals (ANOS) were employed. The effects of enlarging the active space and including the core-valence correlation contributions have also been analyzed. Spectroscopic constants have been computed for the corresponding ground state. The Ni-2 molecule has been found to have a 0(g)(+) ground state with a computed dissociation energy of 2.10 eV, exp. 2.09 eV, and a bond distance of 2.23 Angstrom. The dipole moments of NiH and CuH are computed to be 2.34 (exp. 2.4+/-0.1) and 2.66 D, respectively.
Keywords:MOLECULAR-ORBITAL THEORY;TRANSFORM EMISSION-SPECTROSCOPY;EXCITED-STATES;ELECTRONIC-STRUCTURE;CONFIGURATION-INTERACTION;TRANSITION-METALS;DIPOLE-MOMENTS;WAVE-FUNCTIONS;COPPER DIMER;NICKEL