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Localized Orbitals in Polyatomic Systems
Author(s) -
Kunz A. B.
Publication year - 1969
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/pssb.19690360131
Subject(s) - polyatomic ion , extension (predicate logic) , slater determinant , wave function , atomic orbital , molecular orbital , open shell , slater type orbital , physics , quantum mechanics , atomic physics , molecular orbital theory , computational chemistry , theoretical physics , ion , chemistry , molecule , computer science , programming language , electron
Adams und Gilbert have derived a rigorous extension to the Hartree‐Fock equation which allows one to obtain localized orbitals in some polyatomic systems. This extension is valid for all closed shell systems and all systems which may be represented by a single Slater determinant and is approximately valid for any system which one may approximate by a single Slater determinant. In this paper these results are put in a more convenient form and are analysed in powers of the interatomic overlap, where only first order terms in overlap are retained. A perturbative form of the equation is also developed. Wave functions are obtained for the LiH crystal.