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Transferable integrals in a deformation density approach to crystal orbital calculations. VII. Crystal field theory using measured densities and potentials
Author(s) -
Avery John,
Ørmen PerJohan,
Mullen Donald
Publication year - 2009
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.560200852
Subject(s) - fourier transform , crystal (programming language) , coulomb , charge (physics) , fourier series , chemistry , charge density , field (mathematics) , density functional theory , atomic physics , molecular orbital , molecular physics , atomic orbital , physics , computational chemistry , quantum mechanics , molecule , electron , mathematical analysis , mathematics , computer science , pure mathematics , programming language
Measured Fourier coefficients of the electronic charge density in a crystal can be used to construct the Coulomb potential and the Slater potential. For large values of K , where measurements cannot be made, the Fourier coefficients reduce to those which would result from the assembled neutral atoms, neglecting charge flow due to bonding. Thus the Fourier coefficients for large K can be found from atomic structure factors. Measured potentials constructed in this way can be used in band structure calculations and in crystal field theory. Results for CU 2 O are discussed.