On the variation of the electric quadrupole moment with internuclear distance and the atom–diatom long-range electrostatic interaction energy

Abstract

The electric quadrupole moment of several first-row diatomic hydrides has been calculated as a function of the internuclear distance. The calculated values have been fitted to a general analytical function which covers from the united-atom to the separated-atoms limits. A discussion on the atom–diatom electrostatic interaction energy is presented, and the validity of the classical optimized quadrupole moment method tested.