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Ab initio molecular orbital studies of polyethylene deformation

✍ Scribed by A. L. Brower; J. R. Sabin; B. Crist; M. A. Ratner

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
207 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

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.

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