Anionic states of LiFLi

摘要

Ourabinitiotheoretical calculations indicate that the LiFLiminus;anion possesses two bound states which are of1Sgr;+gand3Sgr;+usymmetry and which have vertical detachment energies of 0.94 and 0.89 eV, respectively. The LiFLi+cation and the first four electronic states of the neutral LiFLi were also considered. The Rennerndash;Teller splitting for the excited2Pgr;ustate of the neutral is reported. The neutral and both ions are thermodynamically stable. thinsp;