SEMICLASSICAL CALCULATION OF ROTATIONAL EXCITATION OF ATOM-SYMMETRIC TOP SCATTERING

摘要

A semiclassical approach is applied to calculating the state-to-state cross sections of rotational excitation of ammonia molecule scattering with the argon atom. Semiclassical theory is more useful in studying heavy molecular scattering. Ammonia molecule is regarded as a rigid symmetric top and argon as a structureless atom. The inversion motion of ammonia is not taken into account. We make use of classical action-angle variables to describe the degrees of freedom of the system. The ab initio potential is used, and at two different energies the computing of total cross sections are performed by using the Monte Carlo procedure. Good agreements with close-coupling calculations and crossed molecular beam experiment are obtained. The semiclassical approach thus appears to be valid for ammonia-argon scattering system. (C) 1997 John Wiley & Sons, Inc. [References: 17]