Analytic expressions for the D → ∞ limit previously evaluated for one- and two-electron diatomic molecules are compared with the familiar D = 3 potentials as functions of the internuclear distance R for H2 +, H2, HHc+, and He2 2+. We find that the D = 3 potential can be obtained from the large-D limit simply by E3(R) = Einfinity(R)/G(R), to good approximation, where the function G(R) has the same form for the four molecules. Furthermore, 1. G(R) has a corresponding-states property; when reduced by two parameters, it becomes the same function for all four molecules, nearly proportional to x2e-2x, with x the scaled internuclear distance. This suggests that the pseudoclassical D → infinity limit may provide a useful reference for analysis of intermolecular potentials.
|Number of pages||3|
|Journal||Journal of Physical Chemistry|
|Publication status||Published - 1 Oct 1994|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry