Croatica Chemica Acta, Vol. 46 No. 1, 1974.
Original scientific paper
On the Electrostatic Calculation of the ESCA Chemical Shifts
Z. B. Maksić
; Institute »Ruder Boskovic«, Theoretical Chemistry Group, 41001 Zagreb, Yugoslavia
K. Kovačević
; Institute »Ruder Boskovic«, Theoretical Chemistry Group, 41001 Zagreb, Yugoslavia
H. Metiu
; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, U.S.A.
Abstract
The electrostatic formula for the calculation of the ESCA
chemical shifts is developed within the framework of the INDO
approximation and by using Taylor expansion of the 1/r operator.
The INDO wavefunctions were employed for the calculation of the
ls electron binding energy changes in some characteristic organic
molecules. It was shown that the electrostatic formula based on the
point charge approximation workls quite well and that the inclusion
of the polarized charge cloud does not improve the results to any
significant extent.
Keywords
Hrčak ID:
196830
URI
Publication date:
20.7.1974.
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