DIPOLE AND QUADRUPOLE-MOMENTS OF SMALL MOLECULES - AN AB-INITIO STUDY USING PERTURBATIVELY CORRECTED, MULTIREFERENCE, CONFIGURATION-INTERACTION WAVE-FUNCTIONS

An ab initio study of the dipole and quadrupole moments of 17 small molecules, O-2, NO, N-2, CO, HF, HCl, N2O, CO2, OCS, CS2, NH3, C2H2, O-3, SO2, H2O, H2CO and C2H4, is reported. The moments are obtained as expectation values from multi-reference, configuration interaction wave functions corrected perturbatively by the so-called B-k procedure. All the wave functions employ the one-particle Gaussian basis sets of Sadlej that were specifically designed for the calculation of electric properties. The results are in generally good agreement with previous high-quality computations and experiment where available.