Karl Jug, Peter G. Lykos, et al.
Theoretica Chimica Acta
Self consistent field molecular orbital calculations have been carried out for the ground electronic states for diatomic molecules XY, with X, Y=H, F, Cl, Br or I. Basis sets are critically discussed, and computed properties compared with experiment. The correlation between experimental ionization energies and those estimated through the use of Koopmans' theorem is given. © 1974 Springer-Verlag.
Karl Jug, Peter G. Lykos, et al.
Theoretica Chimica Acta
Eric Herbst, G. Winnewisser, et al.
The Journal of Chemical Physics
Robert E. Howard, A.D. McLean, et al.
The Journal of Chemical Physics
B.H. Lengsfield III, A.D. McLean, et al.
The Journal of Chemical Physics