Journal of Chemical Physics, Vol.100, No.2, 1308-1311, 1994
Anionic States of Lifli
Our ab initio theoretical calculations indicate that the LiFLi- anion possesses two bound states which are of (1) Sigma(g)(+) and (3) Sigma(u)(+) symmetry 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 Renner-Teller splitting for the excited (2) Pi(u) state of the neutral is reported. The neutral and both ions are thermodynamically stable.
Keywords:DOUBLE-RYDBERG ANIONS;POTENTIAL-ENERGY SURFACES;IONIZATION ENERGIES;TRANSITION-STATES;REACTION PATHS;BASIS-SETS;WALKING;ALGORITHM;LOCATION;ISOMERS