Semiclassical theory of group vibrations for linear polymer chains

Christopher E. Wozny, Bobby G. Sumpter, Donald W. Noid

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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−1 with smaller average frequency shifts for the other group vibration dispersion curves for a certain potential surface describing the macromolecule.

Original languageEnglish
Pages (from-to)347-362
Number of pages16
JournalMacromolecular Theory and Simulations
Volume3
Issue number2
DOIs
StatePublished - Mar 1994

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