Electronic structure of hydrogen-containing carbide, nitride and oxide compounds of titanium and vanadium

The Malliken-Wolffoberg-Helmholz cluster method is used to study the electron structure, charge distributions and chemical bond features in cubic phases of variable composition in the M-C-N-O (M-Ti, V) systems. On the basis of calculations of clusters simulating binary and ternary complex and defective compounds containing H atoms in various high symmetry introduction and substitution positions possible mechanisms of hydrogen containing compounds depending on the degree of set and the composition of initial sublattices are discussed