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dc.creatorKarplus, M.en_US
dc.creatorPorter, Richard N.en_US
dc.date.accessioned2006-06-15T13:11:42Z
dc.date.available2006-06-15T13:11:42Z
dc.date.issued1963en_US
dc.identifier1963-D-9en_US
dc.identifier.urihttp://hdl.handle.net/1811/8215
dc.descriptionAuthor Institution: IBM Watson Laboratory and Department of Chemistry, Columbia University; IBM Watson Laboratory and Department of Chemistry, University of Arkansasen_US
dc.description.abstractA 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.extent89857 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHE POTENTIAL ENERGY OF $H_{3}$en_US
dc.typearticleen_US


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