THEORETICAL-STUDY FOR THE EXCITED-STATES OF MOO4-NSN(2-)(N=0APPROXIMATELY4) AND MOSE-4(2-)

Ground and excited states of six molybdenum complexes, MoO 4-nSn2- (n=0∼4) and MoSe4 2-, are systematically studied by symmetry adapted cluster (SAC) and SAC-CI theories. In the ground states, the ionicity of MoO4 2- is much larger than those of MoS42- and MoSe42-. The calculated electronic spectra compare well with the observed spectra. New systematic assignments of the spectra are given. Most of the peaks are assigned to the electron-transfer type transitions from ligands to the metal. Many assignments are different from the previous ones. The observed relationships in the electronic spectra of these complexes are examined and corrected. The solvation effect is argued briefly. © 1990 American Institute of Physics.