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Electric dipole polarity of diatomic molecules
Author(s) -
Huzinaga S.,
Miyoshi E.,
Sekiya M.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540141205
Subject(s) - diatomic molecule , dipole , polarity (international relations) , molecule , chemical polarity , atomic physics , chemical physics , physics , chemistry , quantum mechanics , biochemistry , cell
The restricted SCF (single‐configuration SCF) and MCSCF (multiconfiguration SCF) calculations are performed to compute the ground‐state electric dipole moments of four pairs of diatomic molecules—(1) CO and BF; (2) SiO and AlF; (3) CS and BCl; and (4) SiS and AlCl—at a number of internuclear distances on both sides of the equilibrium position. Near Hartree–Fock accuracy is obtained in the SCF calculations. All eight molecules have a range of internuclear distance in which electric dipole moments are of the polarity of A − B + . The shapes of computed electric dipole moment functions are discussed in the language of the molecular orbital method and in relationship to electronegativities of atoms. The present study gives us deeper understanding of electron transfer inside molecules and consequently of the apparent contradiction between electronegativity and the dipole polarity of some molecules. © John Wiley & Sons, Inc.