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 2 v symmetry.
The mutual interaction of molecular rotation and translation / M. W., Evans; Ferrario, Mauro; P., Grigolini. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 39:(1980), pp. 1369-1389. [10.1080/00268978000101131]
The mutual interaction of molecular rotation and translation
FERRARIO, Mauro;
1980
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 2 v symmetry.
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