Abstract
AbstractThe nonempirical Xα‐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 (MTi, V, Cr, Fe, Ni) and TaV2:H. We have calculated the parameters of chemical binding between M and H atoms: degree of ionicity (α), covalency (β), metallicity (γ), coefficient of bond elasticity (k), and reduced binding energy $\bar{E}$bin. On the basis of the results obtained for M–H (MTi, V, Cr, Fe, Ni), we have formulated the main trends of chemical binding and used these conclusions for the system TaV2:H. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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