Steven R. Ungemach, Henry F. Schaefer III, et al.
Journal of Molecular Spectroscopy
The potential energy curves of the ground state of LiH and LiH- have been obtained by accurate ab initio configuration interaction calculations. The bond length, dissociation energy, and spectroscopic constants obtained from the potential curve of LiH are within 1% of corresponding experimental values. The results for LiH- are Re = 3.15±0. 03α0, De = 2.10±0.02 eV, D0 = 2.03±0.02 eV, and ωe = 1179±11 cm-1. The calculated adiabatic electron affinity of LiH is 0.32 eV with an estimated error limit of ±0.02 eV. A semiempirical method for calculating diatomic molecular electron affinities is proposed. A detailed comparison of the current CI calculation with a previous equations-of-motion calculation is presented. Copyright © 1977 American Institute of Physics.
Steven R. Ungemach, Henry F. Schaefer III, et al.
Journal of Molecular Spectroscopy
Roberta P. Saxon, B. Liu
The Journal of Chemical Physics
B. Liu, A.D. McLean
The Journal of Chemical Physics
B. Liu, A.D. Mclean
Journal of Chemical Physics