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

Abstract

Spin-unrestricted time-dependent density functional theory (TDDFT) calculations for excited states of VO and MoO molecules have been undertaken to validate its applicability to highly open-shell systems. Equilibrium geometries, vibrational frequencies and excitation energies are compared with experimental data and ΔSCF DFT calculations where available. Overall good performance of TDDFT for intricate spectroscopic properties of transition metal (TM) oxides is found. Examples where discrepancies between experiment and theory could be expected are spotted and discussed.