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Semiclassical theory of group vibrations for linear polymer chains

✍ Scribed by Christopher E. Wozny; Bobby G. Sumpter; Donald W. Noid

Publisher
John Wiley and Sons
Year
1994
Tongue
English
Weight
884 KB
Volume
3
Category
Article
ISSN
1022-1344

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✦ Synopsis

Abstract

The semiclassical spectral method (SSM), which employs molecular dynamics and spectral estimators to determine transition frequencies between quantum energy levels in molecular and atomic systems, is extended to include calculations for linear polymer chains. Average differences between harmonic and transition frequencies for the symmetric and asymmetric stretch modes of polyethylene are reported to be around 50 cm^βˆ’1^ with smaller average frequency shifts for the other group vibration dispersion curves for a certain potential surface describing the macromolecule.

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