Hartree--Fock energy curves, for BrH/sup +/ (X /sup 2/PI), KrH/sup +/ (X/sup 1/. sigma. /sup +/), and RbH/sup +/ (X /sup 2/. sigma. /sup +/). I. Preliminary calculatons
Description:
Restricted Hartree-Fock calculations for the ground electronic states of BrH/sup +/, KrH/sup +/, and RbH/sup +/ have been carried out using carefully selected nominal atomic basis sets for the heavy atoms, supplemented with an additional orbital designed to allow for a better description of atomic distortion at intermediate internuclear separations. A flexible four-function basis set was used on the hydrogen atom. Molecular optimization was carried out for the heavy-atom distortion orbital and …
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Date:
January 21, 1976
Creator:
Gardner, M. A.; Karo, A. M.; McMurphy, F. E. & Wahl, A. C.
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UNT Libraries Government Documents Department