THEORETICAL STUDY OF THE INELASTIC COLLISIONS OF $H_{2}$ WITH Li
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Date
1975
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Ohio State University
Abstract
The Li + $H_{2}$ collision system is simple enough to permit detailed rigorous theoretical analysis yet not ``too” simple to be experimentally difficult. Points on the nonreactive portion of the potential energy surface have been calculated at four different levels of accuracy. At each point, the four calculations differ in basis set size and in the use of SCF or MCSCF techniques. The information was used to generate four potential energy surfaces. Classical trajectories on these surfaces were used to determine the relationship between accuracy of the surface and the functionality of inelastic energy transfer with initial translational and internal energy.
Description
Author Institution: Chemistry Division, Argonne National Laboratory; Chemistry Division, Lawrence Livermore Laboratory