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

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/9512

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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
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.
URI: http://hdl.handle.net/1811/9512
Other Identifiers: 1975-TH-11
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