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RESEARCH PRODUCT
A semiempirical method based on geminal functions
L. PaoloniA. Ciampisubject
Electron pairGeminalChemistryElectron interactionEigenfunctionsymbols.namesakeComputational chemistrysymbolsMatrix elementChiropracticsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryLinear combinationHamiltonian (quantum mechanics)Mathematical physicsdescription
An attempt has been made to develop a semiempirical method which considers only the n- and π-electrons, with the eigenfunctions expressed as an antisymmetrized product of two-electron functions or geminals. These geminals are expressed as a linear combination of products of Huckel-type MO's and the matrix elements are evaluated assuming the strong orthogonality condition to hold among the geminals, with an average effective Hamiltonian where the interaction between paired electrons is explicitly included.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1968-01-01 | Theoretica Chimica Acta |