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Symmetry properties of one‐ and two‐electron molecular integrals
Author(s) -
Brailsford D. F.,
Hall G. G.
Publication year - 1971
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.560050606
Subject(s) - symmetry (geometry) , basis (linear algebra) , wave function , character (mathematics) , physics , symmetry operation , electron , group (periodic table) , symmetry group , function (biology) , set (abstract data type) , basis function , energy (signal processing) , theoretical physics , quantum mechanics , mathematics , geometry , computer science , evolutionary biology , biology , programming language
The maximum numbers of distinct one‐ and two‐electron integrals that arise in calculating the electronic energy of a molecule are discussed. It is shown that these may be calculated easily using the character table of the symmetry group of the set of basis functions used to express the wave function. Complications arising from complex group representations and from a conflict of symmetry between the basis set and the nuclear configuration are considered and illustrated by examples.