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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

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page 587-594

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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

https://hrcak.srce.hr/175819

Publication date:

25.2.1990.

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