THEORETICAL-STUDY OF THE EXCITED-STATES OF THE KR2-STAR EXCIMER - POTENTIAL CURVES INCLUDING ABINITIO SPIN-ORBIT-COUPLING

The potential energy curves for all the adiabatic OMEGA states dissociating into Kr + Kr, Kr + Kr* (5s,5s'), Kr + Kr* (5p), and some higher states are calculated using multireference perturbative CI algorithms (CIPSI/CIPSO) with relativistic averaged and spin-orbit core pseudopotentials. A partially diabatic representation of the potential curves rationalizes the complex features of the adiabatic states induced by numerous avoided crossings. A systematic comparison is carried out with extensive experimental data, including absorption from the ground state, fluorescence data, and transient absorption spectroscopy.