Implications of the virial theorem on the description of weak bonds

摘要

The origins of and variations in bonding among weakly bound diatomics are discussed in terms of the virial theorem as applied to Bornndash;Oppenheimer total energy curves. These curves are represented by accurate and flexible analytic functions. Expressions are given for the relations among the parameters of these functions and the electron average kinetic energy lang;T(R)rang; and the total molecular potential energy lang;V(R)rang;. The relatively brief distance through which weak bonding occurs (as opposed to the relative distances for chemical bonding) is discussed, as is the origin of bond saturation through a homologous series of weakly bound diatomics.