TY - JOUR

T1 - Local characteristics of the electronic structure of molecular systems predicted by the unrestricted Hartree-Fock method

AU - Veryazov, V. A.

AU - Leko, A. V.

AU - Panin, A. I.

AU - Evarestov, R. A.

PY - 2000/1

Y1 - 2000/1

N2 - The formalism underlying the calculations of local characteristics of the electronic structure of molecules and crystals by ab initio quantum-chemical methods was considered. Formulas for the bond order and the covalence and full valence of atoms in molecules and crystals were derived within the framework of the restricted and unrestricted Hartree-Fock methods. The correctness of the proposed approach was demonstrated by the Hartree-Fock and CAS SCF calculations of the electronic structure of the Ti2O3 crystal (by using the band and cluster models).

AB - The formalism underlying the calculations of local characteristics of the electronic structure of molecules and crystals by ab initio quantum-chemical methods was considered. Formulas for the bond order and the covalence and full valence of atoms in molecules and crystals were derived within the framework of the restricted and unrestricted Hartree-Fock methods. The correctness of the proposed approach was demonstrated by the Hartree-Fock and CAS SCF calculations of the electronic structure of the Ti2O3 crystal (by using the band and cluster models).

UR - http://www.scopus.com/inward/record.url?scp=0034341927&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0034341927

VL - 74

SP - 24

EP - 29

JO - Russian Journal of Physical Chemistry A

JF - Russian Journal of Physical Chemistry A

SN - 0036-0244

IS - 1

ER -