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Simulation of vibrational spectra of polymers by molecular dynamics calculations
Author(s) -
Dumont Denis,
Henssge Eckart,
Fischer Dieter,
Bougeard Daniel
Publication year - 1998
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/(sici)1521-3919(19980501)7:3<373::aid-mats373>3.0.co;2-8
Subject(s) - raman spectroscopy , molecular dynamics , polyethylene , spectral line , polymer , normal mode , molecular physics , infrared spectroscopy , polytetrafluoroethylene , infrared , materials science , chemistry , analytical chemistry (journal) , computational chemistry , optics , vibration , physics , organic chemistry , quantum mechanics , composite material
Molecular dynamics is used to study the vibrational spectra (infrared and Raman) of polyethylene and polytetrafluoroethylene. The calculated frequencies are in good agreement with results of normal mode analyses. The calculated intensities lead to the conclusion that, while satisfactory relative intensities can be expected from simple models, quantitative determination of the intensities necessitates the use of complete sets of electro‐optical parameters.