DIPOLE AND QUADRUPOLE-MOMENTS OF SMALL MOLECULES - AN AB-INITIO STUDYUSING PERTURBATIVELY CORRECTED, MULTIREFERENCE, CONFIGURATION-INTERACTION WAVE-FUNCTIONS
P. Bundgen et al., DIPOLE AND QUADRUPOLE-MOMENTS OF SMALL MOLECULES - AN AB-INITIO STUDYUSING PERTURBATIVELY CORRECTED, MULTIREFERENCE, CONFIGURATION-INTERACTION WAVE-FUNCTIONS, Journal of molecular structure. Theochem, 334(1), 1995, pp. 7-13
An ab initio study of the dipole and quadrupole moments of 17 small mo
lecules, 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 ex
pectation 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 Sad
lej that were specifically designed for the calculation of electric pr
operties. The results are in generally good agreement with previous hi
gh-quality computations and experiment where available.