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A new method of calculation of interionic Coulomb exchange contribution to the crystal field parameters
Author(s) -
Gajek Z.,
Mulak J.
Publication year - 1985
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.560280618
Subject(s) - coulomb , transformation (genetics) , coordinate system , center (category theory) , series (stratigraphy) , field (mathematics) , charge density , crystal (programming language) , charge (physics) , physics , classical mechanics , quantum mechanics , chemistry , mathematics , geometry , geology , crystallography , computer science , pure mathematics , paleontology , biochemistry , programming language , gene , electron
A new numerical technique is applied to calculate the Coulomb exchange interaction for two‐center charge‐density distributions. This is an important contribution to the crystal field parameters. The computational innovation refers to the summation of an infinite series of integrals appearing as the result of the transformation of two‐center system into the common coordinate one. It was noticed and verified by means of numerical experiment.