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Dipole moments, molecular ionization potentials, and asymptotic form of electron density in hydrogen halides and other heteronuclear diatomic molecules

1982; American Institute of Physics; Volume: 77; Issue: 9 Linguagem: Inglês

10.1063/1.444405

1520-9032

N. H. March, Joseph F. Mucci,

Molecular Spectroscopy and Structure

From available experimental data, it is demonstrated that the electric dipole moments of hydrogen halides and other heteronuclear diatomic molecules are strongly correlated with molecular ionization potentials. By means of the Euler equation of density functional theory, solved far from nuclei, it is shown that the asymptotic form of the electron density is determined by the spherically averaged density and by the ratio dipole moment to ionization potential.