Croatica Chemica Acta, Vol. 44 No. 4, 1972.
Original scientific paper
The Calculation of Molecular Quadrupole Moments in Some Fluorine Containing Compounds by the SCC Method
Z. B. Maksić
; Institute »Ruder Boskovic«, 41000 Zagreb, Croatia, Yugoslavia
J. E. Bloor
; Department of Chemistry, The University of Tennessee, Knoxville, Tennessee 37916, U.S.A.
Abstract
Sec (self-consistent charge) method was applied to a series
of related fluorinated hydrocarbons. The calculated anisotropies of
the second moments of the charge and the molecular quadrupoles
are in fairly good agreement with experimental data. The results
indicate that coulomb repulsion between electrons are absorbed·
satisfactorily into the parameterization of the sec method.
Keywords
Hrčak ID:
197192
URI
Publication date:
20.3.1973.
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