ABSTRACT:The nonempirical X ␣ -discrete-variation cluster method was used for a quantum chemistry investigation of interactions between a hydrogen atom and other atoms in systems of practical interest: M-H (MATi, V, Cr, Fe, Ni) and TaV 2 :H. We have calculated the parameters of chemical binding between M and H atoms: degree of ionicity (␣), covalency (), metallicity (␥), coefficient of bond elasticity (k), and reduced binding energy E bin . On the basis of the results obtained for M-H (MATi, V, Cr, Fe, Ni), we have formulated the main trends of chemical binding and used these conclusions for the system TaV 2 :H.
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