Intermolecular potentials for ammonia based on SCFndash;MO calculations

摘要

The results of SCF molecular orbital calculations on the ammonia dimer have been used in part to parameterize a set of atomndash;atom potentials. When combined with a charge distribution which reproduces the experimental dipole and quadrupole moments of the monomer, and with independent estimates of the dispersion energy, the resulting intermolecular potential yields a fair description of certain properties of the condensed phases of ammonia. Liquid ammonia is predicted to have a weakly associated character.