A new three-center model for diatomic bonds based on the spherical Gaussian bonding function

A new three-center model for diatomic bonds is proposed based on the spherical Gaussian bonding function. The characteristics of the model are that the magnitude of effective bond-charge described by the function is different for different observation points, and that the position of the bond-charge on the bond axis satisfies the energy variation principle.

According to the model and two additional assumptions, some theoretical formulas for bond properties, such as the total energy of system, dissociation energy, dipole moment, force constant and field gradients at nuclei, are derived. The calculated results are basically in agreement with the observed ones.

In addition, a comparison between the new model and the electrostatic three-center model proposed in a previous paper is discussed in brief.