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Smooth interpolation, Fourier transformation, and two‐center overlap integrals for numerical atomic orbitals
Author(s) -
Thulstrup Poul W.
Publication year - 1975
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.560090504
Subject(s) - atomic orbital , fourier transform , smoothness , interpolation (computer graphics) , transformation (genetics) , center (category theory) , fourier series , natural bond orbital , mathematical analysis , physics , mathematics , computational chemistry , chemistry , quantum mechanics , classical mechanics , molecule , motion (physics) , biochemistry , gene , crystallography , electron
A smooth interpolation method for the calculation of Fourier transforms of numerical atomic orbitals is presented and the method is used to calculate two‐center overlap integrals. Examples applying various definitions of smoothness are given.