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Electronic structure, chemical binding, and elastic properties of M–H interactions as calculated by the X α –DV method
Author(s) -
Yuryeva E. I.,
Pletney R. N.,
Skripov A. V.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20596
Subject(s) - binding energy , quantum chemical , chemistry , chemical bond , quantum chemistry , hydrogen bond , hydrogen atom , atom (system on chip) , electronic structure , crystallography , atomic physics , computational chemistry , molecule , physics , crystal structure , organic chemistry , group (periodic table) , supramolecular chemistry , computer science , embedded system
The nonempirical X α ‐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 TaV 2 :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 TaV 2 :H. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005