Long‐range interactions in periodic helices. A method for accurate calculation at the hartree‐fock level

Lucjan Piela*, Jean‐Marie ‐M André, Jean-Luc Bredas, Joseph Delhalle

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

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 (US)
Pages (from-to)405-418
Number of pages14
JournalInternational Journal of Quantum Chemistry
Volume18
Issue number14 S
DOIs
StatePublished - Jan 1 1980

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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