Please use this identifier to cite or link to this item:
|Title:||Calculation of charges from photoelectron spectra|
|Keywords:||Computer Programming Languages - BASIC; Computer Software; Spectroscopy, X-Ray; Binding Energies; Electronegativities; Interatomic Distances; Spectroscopy, Photoelectron|
|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.|
|Appears in Collections:||Articles|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.