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Semiclassical theory of group vibrations for linear polymer chains
Author(s) -
Wozny Christopher E.,
Sumpter Bobby G.,
Noid Donald W.
Publication year - 1994
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1994.040030206
Subject(s) - semiclassical physics , polymer , harmonic , molecular physics , dispersion (optics) , molecular dynamics , vibration , estimator , group (periodic table) , quantum , potential energy surface , chemistry , physics , computational chemistry , quantum mechanics , materials science , classical mechanics , molecule , mathematics , nuclear magnetic resonance , statistics
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.