Theoretical study of the binding of an electron to a molecular dipole: LiCl-

Abstract

Ab initio calculations are carried out to determine the nature of the binding of the LiCl anion. The extra electron is found to be in a predominantly nonbonding orbital on the lithium end of the molecule and the calculations predict an electron affinity of LiCl of 0.54 eV. This is in good agreement with the experimental value of 0.61 eV, which has been recently determined by Carlsten, Peterson, and Lineberger. The ab initio results are discussed in light of the finite dipole model. Copyright © 1976 American Institute of Physics.