Nonintegral Elliptical Orbital Studies on H2+, H2, and HeH+

Abstract

Calculations are performed on the ²Σ_g⁺ and ²π_u bound states of H₂⁺ and the ground states of H₂ and HeH⁺ using a basis set of nonintegral elliptical orbitals. The H₂⁺ calculations are in the form of a single‐configuration wavefunction while both self‐consistent‐field and configuration‐interaction studies are carried out on H₂ and HeH⁺.