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One‐Electron properties from approximate LCAO ‐ SCF wave functions
Author(s) -
Bendazzoli G. L.,
Dixon M.,
Palmieri P.
Publication year - 1973
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.560070208
Subject(s) - wave function , linear combination of atomic orbitals , gaussian , atomic orbital , ab initio , computational chemistry , electron , chemistry , physics , quantum mechanics , molecular physics , statistical physics
Approximate and ab initio molecular wave functions are obtained using Gaussian expansions of different length for the Slater orbitals. The expectation values of several one‐electron operators are obtained and the accuracy of different wave functions discussed.