In this work the influence of the quality of the molecular electronic wavefunction and equilibrium molecular geometry on the RHF SCF electric dipole moment vectors has been studied. The MP2 ground state equilibrium molecular geometries were found to be close to the experimental ones. The RHF/6-311G** dipole moment vectors proved to be superior to others as was revealed by comparison with the experimental ground vibrational state electric dipole moment vectors. Moreover, we could give better predictions for the experimental dipole moments of isopentane and 1-pentene molecules than those reported previously.
|Translated title of the contribution||Ab initio quantum chemical calculations for aliphatic hydrocarbon molecules, I. Analysis of Hartree-Fock SCF permanent electric dipole moment vectors|
|Number of pages||8|
|Journal||Magyar Kemiai Folyoirat, Kemiai Kozlemenyek|
|Publication status||Published - Aug 1 1997|
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