Localized orbitals and the theory of separated pairs
- 1 May 1983
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 78 (9) , 5729-5732
- https://doi.org/10.1063/1.445453
Abstract
The relationship between the theory of separated pairs and localized molecular orbitals is examined by approximating the energy of a separated pair wave function as the sum of two terms. The first term determines a linear vector space similar to that spanned by the canonical SCF orbitals. The second term determines a basis for that space which corresponds to a localized representation of the wave function.Keywords
This publication has 28 references indexed in Scilit:
- Electron correlation described by an extended geminal modelInternational Journal of Quantum Chemistry, 1981
- The perfect-pairing valence bond model for the water moleculeThe Journal of Chemical Physics, 1976
- Estimation of binding energies of molecules by a semiempirical molecular orbital electron correlation method with applications to saturated and unsaturated hydrocarbons, aromatics, and heterocyclicsJournal of the American Chemical Society, 1973
- Localized bonds in self-consistent-field wave functions for polyatomic molecules. II. Boron hydridesJournal of the American Chemical Society, 1970
- Studies of polyatomic molecules using self-consistent-field wave functions. B4H10, B5H9+ and B5H11Journal of the American Chemical Society, 1970
- Some Recent Advances in Density Matrix TheoryReviews of Modern Physics, 1960
- Canonical Configurational Interaction ProcedureReviews of Modern Physics, 1960
- Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to AnotherReviews of Modern Physics, 1960
- Theory of Separated Electron PairsThe Journal of Chemical Physics, 1958
- The electrostatic calculation of molecular energies - IV. Optimum paired-electron orbitals and the electrostatic methodProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1956