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- W2053446987 abstract "Within the independent-electron approximation, the perturbation-theory expression for the second hyperpolarizability ensuremath{gamma} can be written as a sum over two classes of terms: electron-hole (e-h) pair migration terms, which involve only singly excited states, and terms involving doubly excited states. In the long-chain limit, this separation of terms corresponds to the two integrals in the band-theory expression for ensuremath{gamma}. In polyacetylene, the e-h pair migration terms are dominant with the doubly excited states accounting for a 20% decrease in ensuremath{gamma}. On inclusion of electron correlation, tightly bound excitons are formed and the terms in the perturbation-theory expression for ensuremath{gamma} can be separated into two new classes: exciton migration terms and terms involving biexciton states. The exciton migration terms are explicitly evaluated using the Pariser-Parr-Pople Hamiltonian and a basis set composed of all single excitations from the Hartree-Fock ground state, i.e., the intermediate exciton formalism. Since 98% of the optical intensity is in the lowest-energy excitons, the free electron-hole pair states can be ignored in the calculation of ensuremath{gamma}. The exciton migration terms are similar in magnitude to the e-h pair migration terms of Huckel theory, provided that the Huckel parameters are adjusted to give the same long-chain band gap as that obtained in exciton theory. This may account for the success of Huckel theory in predictions of ensuremath{gamma} for long chains. The contribution from the biexciton states is not evaluated." @default.
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- W2053446987 date "1992-05-15" @default.
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- W2053446987 title "Effects of electron correlation on the nonlinear optical properties of polyacetylene" @default.
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- W2053446987 doi "https://doi.org/10.1103/physrevb.45.11655" @default.
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