Umbrella motion of the methyl cation, radical, and anion molecules II. Effects of temperature on time dependent inversion dynamics

The main purpose of the present work is to characterize the umbrella inversion motion of the CH+ 3 , CH3 and CH - 3 molecules as a function of the environmental conditions. In particular, for the three investigated species we have studied how temperature affects times for umbrella inversion modes and their propagation velocity. These data are used to predict the statistical behavior of the reactions involving the AB3 like molecules and to relate the umbrella potential with the rate constants. The second aspect of this study concerns the molecular distribution charges as a function of the umbrella opening angle and of the total charge. The results have been used to calculate the induced electric field on a probe charge located at a given position perpendicular to the plane of the hydrogen atoms which is the most relevant for the reaction. Obtained values are presented as a function of the umbrella opening angle.