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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Official URL: http://linkinghub.elsevier.com/retrieve/pii/009784...
Related URL: http://dx.doi.org/10.1016/0097-8485(91)80019I
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 19903 |
| Deposited On: | 22 Nov 2010 11:41 |
| Last Modified: | 06 Jun 2011 12:16 |
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