7. Consolidating Experimental, Theoretical, and Empirical Data

  1. E. C. M. Chen and
  2. E. S. D. Chen

Published Online: 19 APR 2004

DOI: 10.1002/0471659894.ch7

The Electron Capture Detector and the Study of Reactions with Thermal Electrons

The Electron Capture Detector and the Study of Reactions with Thermal Electrons

How to Cite

Chen, E. C. M. and Chen, E. S. D. (2004) Consolidating Experimental, Theoretical, and Empirical Data, in The Electron Capture Detector and the Study of Reactions with Thermal Electrons, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/0471659894.ch7

Publication History

  1. Published Online: 19 APR 2004
  2. Published Print: 16 APR 2004

ISBN Information

Print ISBN: 9780471326229

Online ISBN: 9780471659891

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Keywords:

  • SCF electron affinities;
  • electron distributions;
  • ionic potential energy curves;
  • classifications ionic potentials;
  • charge densities;
  • ionic solvation;
  • electronegativities;
  • iso-electronic principle

Summary

In chapter 7 methods of consolidating experimental and theoretical data from various sources will be described and examples given. The semi-empirical SCF procedures developed using the HYPERCHEM software are CURES-EC and READS-TCT. The HYPERCHEM programs were chosen because they are easy to use with the standard semi-empirical parameters. [1] The Herschbach classifications and construction of Ionic Morse Potential Energy Curves, HIMPEC are used to characterize negative ion states. [2.3] The iso-electronic principle, correlations with charge densities, electronegativities, and substitution and replacement effects are used to predict the electron affinities, ionization potentials and bond dissociation energies based on values for the parent molecules. A detailed description of the calculations will be presented for selected examples. These techniques will be applied throughout the remainder of the book to atoms, clusters, small molecules, large organic molecules, and environmentally and biologically significant species.