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Transferable integrals in a deformation density approach to crystal orbital calculations. III
Author(s) -
Avery John
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.560160841
Subject(s) - atomic orbital , molecular orbital , fourier transform , deformation (meteorology) , coulomb , atom (system on chip) , matrix (chemical analysis) , crystal (programming language) , chemistry , computational chemistry , lattice (music) , molecular physics , physics , classical mechanics , quantum mechanics , molecule , meteorology , computer science , programming language , chromatography , acoustics , embedded system , electron
A new method is proposed for calculating crystal orbitals. In this method, the Coulomb potential of the crystal is divided into a neutral‐atom part and a part due to chemical bonding (deformation). Matrix elements of the deformation potential are converted into reciprocal lattice sums, while matrix elements of the neutral‐atom potential are expressed in terms of transferable integrals. Methods are discussed for using analytically continued Fourier transforms in the evaluation of the matrix elements.