Quantum Mechanics of the H3 Complex

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Abstract
A minimum energy and the associated nuclear configuration are given for linear symmetric H3 in the ground (2∑u+) state. An LCAO MO wave function with complete configuration interaction, is constructed from a set of five 1S hydrogen‐like orbitals with centers equally spaced on the line of nuclei. Apart from symmetry, nuclear positions and orbital centers are unrelated but the screening constant is the same for each orbital. The nonlinear parameters which were varied are the screening constant, internuclear distance, and the distance between adjacent orbital centers. An energy of —72.4±0.5 kcal/mole (relative to three separated H‐atoms) is obtained; the experimental value2 is ∼—103 kcal/mole. Many difficult 3‐ and 4‐center repulsion integrals were evaluated numerically, using the CPC at Watson Scientific Computing Laboratory. The chief advantage of this model is that all the difficult integrals belong to one family characterized by essentially three parameters. Thus, all of them were computed from a single numerical program.

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