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 propertie s of the VOx+ and VOx (x = 1-4) systems in the ground and some excited elec tronic states has been carried out to obtain the most stable structures, vi brational frequencies and reaction energies of the possible decomposition c hannels. The most energetically favorable conformations of VO2+ ((1)A(l)) a nd VO2 ((2)A(l)) are bent structures while VO3+ ((1)A') and VO3 ((1)A') arr angements have pyramidal geometries with C-s symmetry. VO4+ ((3)A) and VO4 (B-2(2)) ground state render C-1 and C-2v symmetries, respectively. Electro n localization function (ELF) has been used to discuss and analyze the natu re of the bonding. (C) 2001 Elsevier Science B.V. All rights reserved.