Spectroscopic properties of low-lying electronic states of Au 2

Abstract

Complete active space MCSCF (CASSCF)/first-order configuration interaction (FOCI)/multireference singles + doubles CI (MRSDCI)/relativistic CI (RCI) calculations are carried out on 24 electronic states of Au 2. The potential energy surfaces of these states are reported. These calculations facilitate the assignments of two known bands and predict a number of electronic transitions which are yet to be observed. The spin-orbit splitting of many of these electronic states is found to be significantly large.