Time-dependent DFT study on electronic states of vanadium and molybdenum oxide molecules

Spin-unrestricted time-dependent density functional theory (TDDFT) calculat ions for excited states of VO and MoO molecules have been undertaken to val idate its applicability to highly open-shell systems. Equilibrium geometrie s, vibrational frequencies and excitation energies are compared with experi mental data and Delta SCF DFT calculations where available. Overall good pe rformance of TDDFT for intricate spectroscopic properties of transition met al (TM) oxides is found. Examples where discrepancies between experiment an d theory could be expected are spotted and discussed. (C) 2001 Published by Elsevier Science B.V.