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  • 1 Rensselaer Polytechnic Institute Department of Chemistry 12181 Troy New York USA 12181 Troy New York USA
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An automated computer program is presented for the calculation of heat capacity of macromolecules from skeletal vibration frequencies described by the Tarasov equation and group vibration frequencies. The heat capacities calculated for crystalline polyethylene and polytetrafluoroethylene fit well with the experimental data from our ATHAS data bank. The program will be part of the planned ATHAS Computation Center.