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I. Calculation of Energy of H3 Molecule

1936; American Institute of Physics; Volume: 4; Issue: 2 Linguagem: Inglês

10.1063/1.1749798

1520-9032

Joseph O. Hirschfelder, Henry Eyring, N. Rosen,

Atomic and Molecular Physics

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.