Liquid state rotational dynamics of nonrigid molecules. III. Four, five, and six bond chains

摘要

Single particle orientation correlation times are calculated for liquid state alkane chain molecules using a Zwanzig–Mori formulation of Fizman’s equations of motion for stiff chains. The correlation times associated with first and second rank functions of the bond vectors sample overall tumbling of the molecule as well as the internal torsional dynamics. Torsional averaging is accomplished by means of the rotational isomeric model using a few different torsional energies. The results of this study are combined with our earlier work to analyze the chain length dependence of correlation times for two to six bond chains.