Electronic structure of Li-H2O and related neutral molecular complexes, including Al-H2O

Abstract

Ab initio molecular electronic structure theory has been applied to a novel class of molecular complexes, of which the neutral Li-H2O may be considered the prototype. Near the Hartree-Fock limit Li-H2O is bound by 10.4 kcal/mole relative to separated Li+H2O. Electron correlation was accounted for by large configuration interaction, and this increases the predicted dissociation energy De(Li-H2O) to 11.7 kcal. A number of related molecular systems have been investigated including Al-H 2O, predicted to be bound by 4.4 kcal. © 1978 American Institute of Physics.