Ab initio molecular orbital studies of polyethylene deformation

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

Research output: Contribution to journalArticle

16 Citations (Scopus)

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
Pages (from-to)651-654
Number of pages4
JournalInternational Journal of Quantum Chemistry
Volume18
Issue number2
DOIs
Publication statusPublished - 1980

Fingerprint

Polyethylene
paraffins
Molecular orbitals
Paraffin
polyethylenes
molecular orbitals
Carbon
mechanical properties
Atoms
Mechanical properties
carbon
atoms
energy

ASJC Scopus subject areas

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

Cite this

Ab initio molecular orbital studies of polyethylene deformation. / Brower, A. L.; Sabin, J. R.; Crist, B.; Ratner, M. A.

In: International Journal of Quantum Chemistry, Vol. 18, No. 2, 1980, p. 651-654.

Research output: Contribution to journalArticle

Brower, A. L. ; Sabin, J. R. ; Crist, B. ; Ratner, M. A. / Ab initio molecular orbital studies of polyethylene deformation. In: International Journal of Quantum Chemistry. 1980 ; Vol. 18, No. 2. pp. 651-654.
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