Internal stresses and chemical binding in the H molecule

Abstract

Following an interpretive formalism presented earlier, chemical binding in the H₂⁺ molecule has been studied in terms of the variations, with respect to R, of electrostatic field and stress components at five selected points on the interuclear axis. At three points phenomena analogous to those recorded earlier for H₂ have been observed. In particular, the existence of extremal relationships for the difference density field and the total field, as well as for the corresponding stresses, at R ≈ R_eq for certain specific points on the internuclear axis has been confirmed. As in the case of H₂, chemical binding in H₂⁺ occurs due to local variations of electrostatic pressure from point to point in such a manner as to cause the vanishing of either the total electrostatic force density or the difference force density at certain points on the internuclear axis.