THEORETICAL-STUDY OF VRT ENERGY-TRANSFER IN NE-2(B) COLLISIONS USING A SPECTROSCOPIC INTERACTION POTENTIAL(I)

A theoretical analysis of the Ne + I-2(B) inelastic collision dynamics is performed as an example of reliable and detailed calculations of m icroscopic rate constants. Very good agreement with the available expe rimental data is achieved using an empirical interaction potential det ermined from spectroscopic and dynamical data for the Ne ... I-2(B) va n der Waals complex. Classical, semiclassical and quantum methods for calculating state-resolved collision cross sections and rate constants are compared. The quasiclassical trajectory approach is found to be e fficient and reliable, whereas special care in the approximate separat ion of quantum and classical degrees of freedom is necessary to implem ent correctly the semiclassical method. The theoretical results are us ed to check the validity of some scaling laws for vibrational-rotation al energy transfer in atom-diatom collisions.