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

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 Title: THEORETICAL STUDY ON THE $H_{2}$+ Cl $\rightarrow$ HCl + H POTENTIAL ENERGY SURFACE Creators: Naleway, Conrad A.; Wagner, Albert F.; Hillier, Ian H. Issue Date: 1975 Publisher: Ohio State University Abstract: The 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. Description: Author Institution: Argonne National Laboratory; Department of Chemistry, University of Manchester URI: http://hdl.handle.net/1811/9512 Other Identifiers: 1975-TH-11