Molecular Schrouml;dinger Equation. VI. Results for H3and Other Simple Systems

摘要

The results of calculations on the ground state of the H3system are presented, and potentialhyphen;energy surfaces are constructed for the linear and isosceles triangular configurations. The path of minimum energy along these surfaces for the H+H2rarr;H2+H reaction passes through a maximum 7.74 kcal above the reactants at a linear symmetric configuration with an Hsngbnd;H separation of 1.76 bohrs. Calculations on the ground states of He2+, He2++, the lowest1Pgr; state of equilateral triangular H3+, and a number of onehyphen;electron states of H3++and He2+++are also summarized.