Method of Diatomicshyphen;inhyphen;Molecules. VII. Excited Singlet States of H3plus;

摘要

Diatomicshyphen;inhyphen;molecules theory is applied to the excited singlethyphen;state functions of H3plus;which are antihyphen;symmetric to the molecular plane. If one uses only1sand2pAO's, it is possible to construct six covalent singlet valencehyphen;bond wavefunctions of this type, and this set reduces to1thinsp;A2Prime;thinsp;plus;thinsp;1thinsp;A1Prime;thinsp;plus;thinsp;21thinsp;EPrime;for equilateral triangles,31thinsp;A2thinsp;plus;thinsp;31thinsp;B1for isosceles triangles, or one component of each of3thinsp;1Pgr;gthinsp;plus;thinsp;3thinsp;1Pgr;ufor linear symmetrical H3plus;. Potentialhyphen;energy surfaces for all states have been computed. None of the states appear to be stable or metastable. For the lowest energy1thinsp;A2Prime;state for equilateral H3plus;, the diatomicshyphen;inhyphen;molecules results agree with a previous extensiveab initiocalculation by Conroy within 7 kcal.