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Best optimized one‐electron wave functions. I. The general procedure of optimization
Author(s) -
Jakubowski P.
Publication year - 1976
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.560100502
Subject(s) - wave function , linear combination of atomic orbitals , atomic orbital , electron , slater type orbital , atom (system on chip) , spin (aerodynamics) , lithium (medication) , lithium atom , quantum mechanics , physics , atomic physics , ground state , function (biology) , computer science , thermodynamics , ion , medicine , ionization , evolutionary biology , biology , embedded system , endocrinology
A new effective semiempirical method of optimization of one‐electron wave‐functions has been proposed without a necessity to determine any exact many‐electron wave‐function. The method designed for LCAO MO calculations is based on a concept of interacting quasi‐particles and on nonorthogonal spin‐orbitals. “Mixing” of the pure single‐particle wave‐functions is optimized by means of the procedure which requires only one empirical parameter for each considered state of a whole system. The procedure results in optimal distribution of total electron charge between the individual spin‐orbitals. The general method has been illustrated with calculations for the ground state of lithium atom.