Molecular Orbital Calculations of Excited States of H2

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Abstract
Energies of the lowest 1Σg+ and 3Σg+ states of H2 are computed with relatively simple molecular orbital (MO) functions. The MO functions are constructed from 1s, 2s, and 2pz atomic functions, with variable orbital parameters. The MO's are kept orthonormal during extensive variation of the orbital parameters and the internuclear distance. Minimum energies of antisymmetrized products of the MO functions and corresponding best values of the orbital parameters are obtained. The final energies are somewhat inferior to values obtained by Kolos and Roothaan for the singlet state and James and Cooledge for the triplet state, but are better than values obtained with one‐center functions. The final functions satisfy the virial theorem at R close to the experimental equilibrium value.