On the Relationship between Intramolecular Dynamics and the Density of States

Abstract

The relationship between the intramolecular dynamics and the spectra has been analyzed by means of the molecular dynamics technique. Time autocorrelation functions of bond lengths, bending angles and torsional angles have been evaluated in a crystalline trans-polyacetylene system. The Fourier transforms of such functions have been compared with the densities of states obtained both for carbon and hydrogen atoms. This comparison is aimed at investigating the microscopic origin of the peaks which appear in the densities of states. This approach can be used in the analysis of the spectroscopic data of any molecular or polymeric system.

Keywords:

• Molecular dynamics simulation
• Density of states
• Time autocorrelation functions
• Crystalline polymers

Acknowledgements

Financial support of DGICYT (Project BFM2000-0596-C03-02) and of Generalitat de Catalunya (Project 2001SGR 00222) is acknowledged.

Notes

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