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Transferable integrals in a deformation‐density approach to crystal orbital calculations. II
Author(s) -
Avery John,
Berg Erik
Publication year - 1979
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.560160608
Subject(s) - atomic orbital , slater type orbital , legendre polynomials , atom (system on chip) , bessel function , molecular orbital , crystal (programming language) , chemistry , physics , atomic physics , quantum mechanics , computational chemistry , linear combination of atomic orbitals , molecule , computer science , programming language , embedded system , electron
A new method for calculating crystal orbitals in the Hartree‐Fock‐Slater approximation is proposed. The method makes use of x‐ray crystallographic measurements of the deformation density, and uses transferable integrals to treat the neutral–atom potentials. Methods for evaluating matrix elements of neutral‐atom potentials are discussed in detail, and in this connection, expansions of displaced Slater‐type orbitals in terms of modified spherical Bessel functions and Legendre polynomials are presented. Tables of transferable integrals (moments of the neutral‐atom potentials) are given for all the elements up to Z = 36, and tables of Fourier transforms of the neutral‐atom potentials are also presented.