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Some contributions and generalizations to the electronic theory of even polyenes and annulenes

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JournalChemical Physics Letters
DatePublished - 15 Mar 1981
Issue number3
Volume78
Number of pages6
Pages (from-to)560-565
Original languageEnglish

Abstract

One-electron wavefunctions for even polyenes and annulenes exhibiting bond alternation are derived in the Hückel approximation. Formulae for the one-particle density matrix are obtained. The dependence of the forbidden zone and the total π-electron energy on structural parameters is shown and a method of searching for roots (real and complex) of the Lennard-Jones equation proposed.

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