The mutual interaction of molecular rotation and translation

Abstract

The dynamics of molecular rototranslation are treated with an equation of motion with a non-Markovian, stochastic force/torque. It is shown that this Mori/Kubo/Zwanzig representation is equivalent to a multidimensional Markov equation which may be identified with analytical models of the molecular motion. Langevin and Fokker-Planck equations for two such models are derived from the general equations of motion. The analytical results are compared with a computer simulation of the velocity/angular velocity mixed autocorrelation function, C _vω(t) = <v(0) . ω(t)> for a triatomic of C _2v symmetry.