Abstract
The stochastic classical trajectory method is developed for the interpretation of the orientational relaxation of a diatomic molecule trapped in a rare gas matrix. The primary system formed by the molecule and four neighboring atoms is described as a 2D effective dynamical system, while the bath formed by the remaining degrees of freedom has the spatial (3D) dimension. Special emphasis is devoted to the determination of the viscous terms (connected to the molecule rotation and translation and to the four atoms vibrations) which are responsible for the various channels of energy dissipation in the bath. A Monte Carlo numerical procedure is applied in paper II to the dynamics of CO and CH3F molecules trapped in an argon crystal.
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