Ab initio molecular orbital studies of polyethylene deformation

A. L. Brower*, J. R. Sabin, B. Crist, M. A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticle

16 Scopus citations

Abstract

A molecular LCAO Hartree‐Fock procedure was used to calculate total energies of axially stretched normal paraffins containing up to nine carbon atoms. The results are used to model the mechanical properties of polyethylene.

Original languageEnglish (US)
Pages (from-to)651-654
Number of pages4
JournalInternational Journal of Quantum Chemistry
Volume18
Issue number2
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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