ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540141205
