A cooperative calculation and analysis of electric fields,
induced dipole vectors and lattice energies for rotationally
ordered ices IX, II and disordered Ih
of Different Ice Forms
Abstract:
A non-additive model previously tested on 229 Hartree-Fock dimer
energies an do trimer energies has been supplemented with
different dispersion contributions and used to calculate the
following properties of rotationally ordered ices IX and II and
of disordered Ih:
(a) the different contributions to the lattice energy;
(b) the induced dipole vectors, electric fields and angle
relations as a function of lattice site and of molecular
orientation for Ih.
The calculated results are discussed in terms of an
interpretation of the preferred relative orientations of water
molecules.
The non-cooperative contribution for this model was found to be
enhanced in a range from 50 to 100 per cent over that of trimer
interactions.