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

Abstract

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.

Xα‐DVM study of properties of active sites of hemoglobin upon substitution of Fe by other 3d‐metal atoms

“…Based on electronic structure calculations for I and II clusters, the following estimations were carried out using the formulas given in 23: (1) effective charges of cluster atoms in the framework of the Mulliken scheme; (2) covalency ( P ) for MN bonds; (3) MO distribution over energy; (4) reduced binding energy $\tilde{E}$ bin numerically equal to the mean bonding energy per one valence electron interacting with one proton (in eV/u.a.) 24.…”

Ab initio study of the 57Fe quadrupole splitting in the heme models of α- and β-subunits in tetrameric deoxyhemoglobin

“…The calculations were carried out in a completely asymmetrical basis of atomic orbitals (AO) according to the magnetic orbital quantum number distribution. The frozen-core approximation was used; the rest of computation parameters corresponded to those described in [11]. Atomic orbital populations (P), effective charges (Q eff ) and magnetic moments of atoms (μ) as well as model densities of electronic states (DOS) were calculated.…”