An ab initio study of the properties of some lithium-bonded complexes - Comparison with their hydrogen-bonded analogues. 2. Natural bond orbital and quantum theory of atoms in molecules analysis

- The NBO and QTAIM properties of a number of lithium-bonded and hydrogen-bonded complexes have been determined.
- The structures of the NH3 and PH3 complexes are all similar, as are those of the H2O and H2S set.
- The orbital interaction energies and the total charge shifts correlate with the binding energies of the complexes.
- The electron densities at the intermolecular bond critical points also vary almost linearly with the binding energies.