Croatica Chemica Acta, Vol. 62 No. 4, 1989.
Conference paper
Analysis of the r-Dependence of Ab Initio Parameters αi of the Xα Method for Different Molecular Orbitals in the Molecule H2O
A. Nagy
; Institute of Theoretical Physics, Kossuth Lajos University, H-4010 Debrecen, Hungary
Abstract
Ab initio exchange parameters αi of the Xα method have been determined for molecular orbitals of the H2O molecule. It is pointed out that these exchange parameters a; are not constants but functions of the position vector r. The r-dependence of αi for the molecular orbitals is presented.
Keywords
Hrčak ID:
175819
URI
Publication date:
25.2.1990.
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