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Rapid evaluation of molecular integrals with ETOs
Author(s) -
Avery John Scales,
Avery James Emil
Publication year - 2015
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.24924
Subject(s) - harmonics , exponential function , basis (linear algebra) , quality (philosophy) , atomic orbital , spherical harmonics , diffraction , mathematics , work (physics) , computational chemistry , physics , statistical physics , computational physics , theoretical physics , computer science , quantum mechanics , chemistry , mathematical analysis , geometry , voltage , electron
In this article, we discuss a way in which the theory of hyperspherical harmonics may be used for rapid evaluation of difficult molecular integrals when exponential‐type orbitals (ETOs) are used as a basis. One of us (J.E.A.) has implemented the method, and programs are available for general use. As a byproduct of this work, we are also able to evaluate generalized scattering factors for ETOs which allow first‐order density matrices to be measured experimentally using high‐quality X‐ray diffraction data. © 2015 Wiley Periodicals, Inc.