  The structure, electronic and dynamic properties of the two layered alpha
(litharge) and beta (massicot) phases of PbO have been studied by density
functional methods. The role of London dispersion interactions as leading
component of the total interaction energy between layers has been addressed by
using the Grimme's approach, in which new parameters for Pb and O atoms have
been developed. Both gradient corrected and hybrid functionals have been
adopted using Gaussian-type basis sets of polarized triple zeta quality for O
atoms and small core pseudo-potential for the Pb atoms. Basis set superposition
error (BSSE) has been accounted for by the Boys-Bernardi correction to compute
the interlayer separation. Cross check with calculations adopting plane waves
that are BSSE free have also been performed for both structures and vibrational
frequencies. With the new set of proposed Grimme's type parameters structures
and dynamical parameters for both PbO phases are in good agreement with
experimental data.
