dc.creator Karplus, M. en_US dc.creator Porter, Richard N. en_US dc.date.accessioned 2006-06-15T13:11:42Z dc.date.available 2006-06-15T13:11:42Z dc.date.issued 1963 en_US dc.identifier 1963-D-9 en_US dc.identifier.uri http://hdl.handle.net/1811/8215 dc.description Author Institution: IBM Watson Laboratory and Department of Chemistry, Columbia University; IBM Watson Laboratory and Department of Chemistry, University of Arkansas en_US dc.description.abstract A Semiempirical analytical form for the potential energy of $H_{3}$ as a function of internuclear distances is derived from the valence-bond treatment with inclusion of overlap and three-center integrals. (Diatomic coulomb and exchange integrals are approximated by superimposing the results of Kolos and Roothaan for $H_{2}$ upon the form of the Heitler-London expression.) The inclusion of non-diatomic terms removes the collinear restriction common to previous semiempirical methods. The calculated activation energy is in energy it in good agreement with the value estimated from kinetic data. Contour maps for various configuration angles are presented and behavior of the energy of symmetric configurations is discussed with reference to the Jahn-Teller theorem. Utilization of the potential-energy function for exchange-reaction cross-section and classical trajectory calculations now in progress is briefly mentioned. en_US dc.format.extent 89857 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THE POTENTIAL ENERGY OF $H_{3}$ en_US dc.type article en_US
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