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Generalized scattered‐wave approach to molecular‐orbital theory
Author(s) -
Johnson K. H.
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.560050717
Subject(s) - angular momentum , operator (biology) , physics , slater determinant , wave function , molecular orbital theory , molecular orbital , quantum mechanics , electron , classical mechanics , atomic orbital , chemistry , molecule , biochemistry , repressor , transcription factor , gene
The scattered‐wave approach to molecular‐orbital theory is generalized to the case where the one‐electron potential can be represented by a model nonlocal operator which is dependent on the orbital energy and angular‐momentum components. In its most elementary form, this operator reduces to the previously applied example of nonover‐lapping, spherically averaged Hartree–Fock–Slater (HFS) or Slater X α potentials. More general forms of the potential operator allow one to simulate the effects of truly overlapping potentials, without significantly sacrificing the computational advantages of the scattered‐wave technique.