I. Calculation of Energy of H3 Molecule

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Abstract
The potential energies for linear symmetrical configurations of the triatomic hydrogen molecule have been calculated by the variational method with hydrogen-like 1s atomic orbitals by varying the ``effective charge'' and the amount of all polar and homopolar states in the eigen-function. The lowest energies (in kcal./mole = 1/23.06 ev) and corresponding separations between neighboring atoms (in Bohr radii) are given in the table. The activation energies are for the reaction H+H2→H2+H, and are calculated with the same type of approximation for H2 and H3. All of the difficult three-center integrals for the repulsions between pairs of electrons were calculated explicitly in ellipsoidal coordinates without the use of infinite series. Heithler−LondonH.L. plus PolarWangWang plus PolarExperimentEH3−3EH−53.11−60.39−56.16−67.09−103.rH32.002.001.891.84Act. Energy19.0713.6330.6825.157.

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