论文信息 - Calculation of Charges from Photoelectron Spectra

Calculation of Charges from Photoelectron Spectra

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.

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