Rapid evaluation of molecular integrals with ETOs |
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Authors: | John Scales Avery James Emil Avery |
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Affiliation: | 1. Department of Chemistry, H.C. ?rsted Institute, University of Copenhagen, Denmark;2. Department of Physics, Niels Bohr Institute, University of Copenhagen, Denmark |
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Abstract: | 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. |
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Keywords: | multicenter integrals electron repulsion hyperspherical harmonics coulomb sturmians molecular integrals |
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