AB-INITIO QUANTUM-CHEMICAL CALCULATIONS FOR ALIPHATIC HYDROCARBON MOLECULES .1. ANALYSIS OF HARTREE-FOCK SCF PERMANENT ELECTRIC-DIPOLE MOMENT VECTORS

In this work the influence of the quality of the molecular electronic wavefunction and equilibrium molecular geometry on the RHF SCF electri c dipole moment vectors has been studied. The MP2 ground state equilib rium molecular geometries were found to be close to the experimental o nes. The RHF/6-311G* dipole moment vectors proved to be superior to o thers as was revealed by comparison with the experimental ground vibra tional state electric dipole moment vectors. Moreover, we could give b etter predictions for the experimental dipole moments of isopentane, a nd 1-pentene molecules than those reported previously.