TITLE

Density functional study of polypropylene and its submolecules

AUTHOR(S)
Borrmann, A.; Montanari, B.; Jones, R.O.
PUB. DATE
May 1997
SOURCE
Journal of Chemical Physics;5/22/1997, Vol. 106 Issue 20, p8545
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Discusses the extension of previous density functional (DF) calculations of the structures of small hydrocarbon molecules to larger systems. Optimization of the structure of a single chain of isotactic polypropylene; Calculations performed for smaller molecules with closely related structures; Use of local spin density (LSD) and non-local energy functionals.
ACCESSION #
4222453

 

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