A theoretical study on the structure, energetics and bonding of VOx+ and VOx (x=1–4) systems

A B3LYP/6-31G∗ study on geometrical, thermodynamic and electronic properties of the VOx+ and VOx (x=1–4) systems in the ground and some excited electronic states has been carried out to obtain the most stable structures, vibrational frequencies and reaction energies of the possible decomposition channels. The most energetically favorable conformations of VO+2 (1A1) and VO2 (2A1) are bent structures while VO+3 (1A′) and VO3 (1A′) arrangements have pyramidal geometries with Cs symmetry. VO+4 (3A) and VO4 (2B2) ground state render C1 and C2v symmetries, respectively. Electron localization function (ELF) has been used to discuss and analyze the nature of the bonding.