Classical theory of rotational excitation of diatomic molecules. Rotor–rotor coupling

Abstract

The new concept of two momenta coupling is developed to treat the Coriolis coupling and the centrifugal one for two rotors because they are important. A new method of classical canonical transformations is applied for two rotors coupling. The classical theory of two rotors scattering is studied. The obvious advantages of angle–action variables to describe angular momenta of the internal motion of Rotors have been employed. Canonical magnitudes of the dynamical variables have been generated by the F4 transformation function for a partly coupled set and for the fully coupled one. Such a generating function was obtained by extending Miller’s function. Relative motion of molecules is treated by classical trajectories. The theoretical model is worked out to study transport properties of gases with rotational degrees of freedom. The structure of the resulting expressions under consideration are shown to be different in principle from the expressions obtained by other approaches. The interplay between the different types of coupling influencing the transport properties is feasible to determine. The effect of coupling on energy transfer can be studied in the framework of such an approach. Previously, the usage of the approximative treatment of momentum coupling was imperative. The method is designed to incorporate recent improved formulas for calculating internal coordinates and their derivatives to ensure the most optimal calculation sequence.