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Semiempirical molecular orbital calculations: The ionization potentials of HgI 2 , the orbitals of the heavier elements, and the approximation of electron repulsion integrals
Author(s) -
Harrison R. W.,
Lader H. J.,
Gary L. P.,
Cusachs L. C.
Publication year - 2009
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.560070737
Subject(s) - atomic orbital , slater type orbital , molecular orbital , ionization , atomic physics , electron , atom (system on chip) , molecular orbital theory , ionization energy , chemistry , physics , quantum mechanics , molecule , ion , computer science , embedded system
Abstract Calculations of the ionization potentials of HgI 2 using the ARCANA computer program and atomic data from Hartree‐Fock‐Slater (HSF) calculations reasonably approximate the experimental values without the incorporation of experimentally derived molecular parameters. Inclusion of the occupied 5 d shell of Hg and the empty 6 s of I reveals the inadequacy of the practice, widely employed in several semiempirical procedures, of using the same electron repulsion integrals for dissimilar orbitals on the same atom. HSF calculations provide a convenient unified source of atomic orbital data for the less familiar elements.