Calculation of charges from photoelectron spectra

Lalitha, S. ; Chandramouli, G. V. R. ; Manoharan, P. T. (1991) Calculation of charges from photoelectron spectra Computers & Chemistry, 15 (1). pp. 11-15. ISSN 0097-8485

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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.

Item Type:Article
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ID Code:19903
Deposited On:22 Nov 2010 11:41
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