Quantum Chemistry Sduty on the Molecular Electron Polarizability of Conjugated Polyene

Abstract

Abstract: In this paper, the polarizabilities of the molecular electron and the π-system of the typical isomerides of conjugated polyene were calculated by using the CNDO/2 method with the external elce trie field pertubation. The regularity of variation of the polyene polarizability and the factors influencing the polarizability were discussed on the basis of the calculated results, and the difference between the physico-chemical properties of the foms-isomer and the cis-isomer of hexatriene was explained satisfactorily.

Key words: Polarizability, External electric field pertubation, CNDO/2 mehtod

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Huang Zong-hao, Wang Rong-shun, Zhao Cheng-da . Quantum Chemistry Sduty on the Molecular Electron Polarizability of Conjugated Polyene[J]. Chem. J. Chinese Universities, 1991, 12(8): 1075.

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Quantum Chemistry Sduty on the Molecular Electron Polarizability of Conjugated Polyene

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