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Simulation of vibrational spectra of polymers by molecular dynamics calculations (1998)

Dumont, Denis ; Henssge, Eckart ; Fischer, Dieter ; [et al.]

Weinheim : Wiley-Blackwell

Macromolecular Theory and Simulations 7 (1998), S. 373-379

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ISSN: 1022-1344

Keywords: Chemistry ; Polymer and Materials Science

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Physics

Notes: 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.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

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