Ab initio kvantumkémiai számítások alifás szénhidrogén-molekulákra, I. A Hartree-Fock SCF állandó elektromos dipólusmomentum-vektorok minoségének vizsgálata

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

Gyula Tasi, Fujio Mizukami, István Pálinkó

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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 contributionAb initio quantum chemical calculations for aliphatic hydrocarbon molecules, I. Analysis of Hartree-Fock SCF permanent electric dipole moment vectors
Original languageHungarian
Pages (from-to)373-380
Number of pages8
JournalMagyar Kemiai Folyoirat, Kemiai Kozlemenyek
Volume103
Issue number8
Publication statusPublished - Aug 1 1997

ASJC Scopus subject areas

  • Chemistry(all)

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