Distortion of Atomic Orbitals in Molecular Orbitals. II. Charge Shift and Charge Deformation of the Hydrogen Atom in H2+

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Abstract
Distorted atomic orbitals are constructed to describe the electron charge cloud associated with an atom within a molecular orbital framework when it enters into molecule formation. These functions are obtained as a result of a variational calculation with respect to the energy on the lowest 2Σg+, 2Σu+, 2Πu, and 2Πg states of the hydrogen molecule ion. Both the scale of the orbital and the spatial symmetry of the charge cloud are allowed to adjust to the molecular environment in a manner suggested by variation‐perturbation theory. The energies obtained are in good agreement with accurate theoretical values. Criteria are advanced for the selection of an appropriate basis for the description of distorted atomic orbitals.

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