Density functional study of polypropylene and its submolecules

Borrmann, A.; Montanari, B.; Jones, R.O.
May 1997
Journal of Chemical Physics;5/22/1997, Vol. 106 Issue 20, p8545
Academic Journal
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.


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