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The Calculation of Atomic Charges in Crystals: A Comparative Analysis for the Pseudo‐Orbital Basis
Author(s) -
Gordienko A. B.,
Poplavnoi A. S.
Publication year - 1998
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(199808)208:2<407::aid-pssb407>3.0.co;2-p
Subject(s) - pseudopotential , basis (linear algebra) , ionic bonding , atomic charge , molecular orbital , charge (physics) , atomic physics , covalent bond , atomic orbital , non bonding orbital , chemistry , group (periodic table) , molecular physics , computational chemistry , ion , materials science , physics , molecule , quantum mechanics , electron , mathematics , geometry , organic chemistry
The paper presents the results of atomic charge calculations in the crystals performed by means of the pseudopotential method within the pseudo‐atomic‐orbital basis. The calculations have been carried out for the group of binary and complex ion‐molecular compounds. Four different types of population analysis have been examined including the dependence of the results on the basis used. It is shown that the pseudo‐atomic‐orbital basis is capable to produce reasonable values of atomic charges both for ionic and covalent compounds, and for a mixed type of chemical bonding as well.