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Variational principles for discontinuous wave functions and the independent particle model of electronic structure
Author(s) -
Ludeña Eduardo V.
Publication year - 1975
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.560090613
Subject(s) - wave function , variational method , atomic orbital , variational principle , transformation (genetics) , basis (linear algebra) , matrix (chemical analysis) , physics , basis function , classical mechanics , quantum mechanics , mathematics , chemistry , geometry , biochemistry , chromatography , gene , electron
Using the variational method advanced by McCavert and Rudge, we obtain the independent particle model variational principle for loge localized discontinuous wave functions. The transformation of the variational expressions into matrix form when the loge localized discontinuous orbitals are expanded in finite basis sets is discussed. The simplifications brought about by this new method in the evaluation of molecular integrals are indicated.