Long-range interactions in periodic helices. A method for accurate calculations at the Hartree-Fock level

[No Value] PIELA, Jean-Marie André, Jean-Luc Bredas, Joseph Delhalle

Research output: Contribution to journalArticle

Abstract

A technique based on the multipole expansion is used to calculate accurately and for a negligible computing effort the long-range contributions in helical systems. The only quantities to be evaluated are the multipole moments of the charge distribution in the reduced unit cell. The method is applied to the 2*3/1 isotactic polypropylene helix.
Original languageEnglish
Pages (from-to)405-418
Number of pages14
JournalInternational Journal of Quantum Chemistry
Volume18
Issue numberS14
DOIs
Publication statusPublished - 1980

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