Electronic structure, chemical binding, and elastic properties of M-H interactions as calculated by the Xα-DV method

The 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 (MTi, V, Cr, Fe, Ni) and TaV2:H. We have calculated the parameters of chemical binding between M and H a...

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Bibliographic Details
Published in:International journal of quantum chemistry 2005, Vol.104 (2), p.143-147
Main Authors: Yuryeva, E. I., Pletney, R. N., Skripov, A. V.
Format: Article
Language:English
Subjects:
3d-element atoms
chemical bond parameters
elastic properties
electronic structure
hydrogen
pairwise interactions
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Summary:The 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 (MTi, 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 (MTi, 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
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.20596