Dissociation Energy, Ionization Potential, Electron Affinity, Dipole and Quadrupole Moments of Chlorine Monoxide (ClO, 2Π) from Ab Initio Molecular Orbital Calculations

Abstract

Molecular self‐consistent‐field wavefunctions near the Hartree–Fock limit have been computed by the Roothaan expansion method for ClO(²Π), ClO⁺(³Σ), and ClO⁻(¹Σ) at an internuclear separation of 1.570 Å. Combination of the computed total energies with estimates for the molecular extra correlation energies yielded values of < 2.9, 2.2 ± 0.5, and 11.2 ± 0.4 eV for the binding energy, vertical electron affinity, and vertical ionization potential, respectively, of ClO. The above results, and the computed dipole moment, 0.81 ± 0.16 D, are in satisfactory agreement with experimental data. In addition to the above properties, the dipole and quadrupole moments have been calculated for ClO⁺ and ClO⁻.