Calculated Energy of A–O–A Type Molecules by Mulliken’s Magic Formula

Abstract

Mulliken’s Magic Formula is applied to the calculation of the dissociation energies of molecules of the type A–O–A. s p hybrid atomic orbitals are used as wave functions of oxygen orbitals, and dissociation energies are derived for various values of the bond angle and the interatomic distance. In the case of H₂O, dissociation energy was obtained to be 9.39 eV., bond angle, 100°, and interatomic distance, 2.0 a_H. In the case of F₂O, these were 5.62 eV., 92°, and 2.8 a_H. These values are close to the experimental values, as expected. It might be concluded, therefore, that Mulliken’s Magic Formula is useful in the calculation of properties of molecules of such type as A–O–A with the help of Pauling’s electro-negativity scale.
In the Appendix, the numerical values of some overlap integrals between 2s 2p hybrid atomic orbitals and other atomic orbitals are taublated.