Semilocalized Orbitals. II. A Comparison of Atomic, Molecular, and Semilocalized Orbital Method for Diatomic Hydrogen Fluoride

In a previous paper the method of semilocalized orbitals was developed and applied to the hydrogen molecule. This method is applied to diatomic hydrogen fluoride simultaneously with atomic and molecular orbital calculation. In contrast to the results with the hydrogen molecule, the semilocalized orbitals are closer to molecular than atomic orbital form. The semilocalized orbitals give a much better binding energy than molecular orbitals and the improvement in dipole moment calculations is especially heartening. The results with the atomic orbital method are very discouraging.