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Accurate calculation of Fourier transform of two‐center Slater orbital products
Author(s) -
Monkhorst Hendrik J.,
Harris Frank E.
Publication year - 1972
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.560060402
Subject(s) - fourier transform , distribution (mathematics) , fractional fourier transform , computational chemistry , physics , mathematics , chemistry , mathematical analysis , fourier analysis
A method is presented which leads to accurate Fourier transform values of any 1 s −1 s Slater‐type orbital overlap distribution. The numerical merits are discussed and illustrated by some examples.