THEORETICAL STUDY ON THE $H_{2}$+ Cl $\rightarrow$ HCl + H POTENTIAL ENERGY SURFACE

Author Institution: Argonne National Laboratory; Department of Chemistry, University of ManchesterThe energy transfer and reactive characteristics of the Cl-$H_{2}$-potential energy surface are relevant to the development of chemical lasers. Ab initio calculations involving $-$2000 configurations and using a contracted Gaussian, Cl (17s 12p 1d/5s 4p 1d) and H(5s/2s) basis set have been completed on approximately 100 points on this colinear surface. These points have been used to obtain a generalized potential surface through the use of splines. Preliminary classical trajectory studies on the vibrational population inversion of the HCl product will be discussed