Adiabatic Corrections to Longhyphen;Range Bornndash;Oppenheimer Interatomic Potentials

摘要

The rotationally coupled electronic equations of the previously derived ldquo;best adiabaticrdquo; (BA) approximation are solved variationally at large values of the internuclear distance. Adiabatic interatomic potentials result which contain all firsthyphen;order corrections to the Bornndash;Oppenheimer approximation and change smoothly as the internuclear distance changes. The angular momenta smoothly couple and uncouple resolving difficulties of earlier treatments with corrections to the centrifugal potential. Selection rules for the longhyphen;range corrections to the Bornndash;Oppenheimer (BO) approximation are given. And the longhyphen;range adiabatic potentials in H2and OH are calculated as examples.