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Title: Calculation of charges from photoelectron spectra
Authors: Lalitha, S.
Chandramouli, G.V.R.
Manoharan, P.T.
Keywords: Computer Programming Languages - BASIC; Computer Software; Spectroscopy, X-Ray; Binding Energies; Electronegativities; Interatomic Distances; Spectroscopy, Photoelectron
Issue Date: 1991
Citation: Computers and Chemistry, 15(1), 11-15
Abstract: A computer program to calculate charges on the various atoms in a molecule using experimentally determined binding energies from X-ray photoelectron spectra is described. The method is based on the charge potential model with the incorporation of electronegativities. A program written in BASIC suitable for execution on IBM PC compatible computers is presented, along with two auxiliary programs for the projection of a molecule and for the calculation of interatomic distances within two given moieties. ? 1991.
ISSN: 978485
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