Abstract
The PPP model is used to consider polyene chains in the ground state with allowance for the interaction of the electrons with core deformations. The stationary wave functions describing the electron correlations are derived as antisymmetrized products of two-electron functions optimized with respect to all variational parameters. The bond-length alternation can be related to the characteristics of the electron-electron potential; one can allow approximately for the effects of interaction between electrons at adjacent centers on the alternation by renormalizing the parameters in the Hubbard model.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 22, No. 3, pp. 263–270, May–June, 1986.
In am indebted to I. I. Ukrainskii for a discussion of this.
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Kuprievich, V.A. Electron correlation and bond-length alternation in polyene chains. Theor Exp Chem 22, 245–252 (1986). https://doi.org/10.1007/BF00521148
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DOI: https://doi.org/10.1007/BF00521148