EXCITED ELECTRONIC STATES OF AU3

Complete active space multi-configuration self-consistent field (CASSCF), followed by multi-reference configuration interaction (MRSDCI) calculations, which correlated 33 outer electrons of Au3 were made on fifteen electronic states of Au3. Spin-orbit effects were also included using the relativistic configuration interaction method. Our calculations facilitate tentative assignment of six peaks in the UPS spectrum of Au3- obtained by Smalley and co-workers.