Theoretical study of cadmium– and mercury–ammonia exciplexes: comparison with experiment

Abstract

A quantum chemical calculation has been performed for complexes of a cadmium or mercury atom with ammonia by using relativistic effective core potentials (RECPs). It was shown that the luminescence from the exciplexes of the excited complexes was in good agreement with the experimental observations. The spin–orbit configuration interaction (SOCl) calculations showed that for Cd–NH₃, the energy difference between the ³A₁ and ³A₂ states was too small to determine the emission state. On the other hand, for Hg–NH₃, the energy difference was relatively large because of a relativistic effect. These results are consistent with the experimental observations.