Ab initio molecular orbital studies of polyethylene deformation

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

doi:10.1002/qua.560180241

Ab initio molecular orbital studies of polyethylene deformation

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

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	651-654
Number of pages	4
Journal	International Journal of Quantum Chemistry
Volume	18
Issue number	2
DOIs	https://doi.org/10.1002/qua.560180241
State	Published - Aug 1980

ASJC Scopus subject areas

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

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title = "Ab initio molecular orbital studies of polyethylene deformation",

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.",

author = "Brower, {A. L.} and Sabin, {J. R.} and B. Crist and Ratner, {M. A.}",

year = "1980",

month = aug,

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volume = "18",

pages = "651--654",

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AU - Brower, A. L.

AU - Sabin, J. R.

AU - Crist, B.

AU - Ratner, M. A.

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Ab initio molecular orbital studies of polyethylene deformation

Abstract

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