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Existence of nonlinear resonances in polyethylene
Author(s) -
Noid Donald W.,
Sumpter Bobby G.
Publication year - 1992
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.1992.040010602
Subject(s) - fermi resonance , semiclassical physics , polyethylene , nonlinear system , quantum , work (physics) , resonance (particle physics) , normal mode , molecular dynamics , classical mechanics , physics , polymer , molecular physics , quantum mechanics , spectral line , statistical physics , chemistry , materials science , nuclear magnetic resonance , vibration , composite material
Abstract In this paper, we demonstrate that the internal dynamics and vibrational spectra of polyethylene are influenced by Fermi and other nonlinear resonances. In previous work, the first semiclassical theory and quantum numbers (in parabolic coordinates) appropriate for this type of resonance were developed. We find from detailed molecular dynamics simulations that the same types of quantum numbers are applicable for polyethylene stretch‐bend mode interactions. In addition, a one‐to‐one resonance is found to exist from one local CH stretch to another CH stretch along the polymer chain.