E. Broclawik et T. Borowski, Time-dependent DFT study on electronic states of vanadium and molybdenum oxide molecules, CHEM P LETT, 339(5-6), 2001, pp. 433-437
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.