Determination of the correlation effects in molecules using the complete error potential |
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Authors: | A. Laforgue P. Guerin S. Roszak |
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Affiliation: | (1) Laboratoire de Mécanique Ondulatoire Appliquée, UFR Sciences Exactes et Naturelles, BP 347, F-51062 Reims Cedex, France;(2) Institute of Organic Chemistry and Physics, I-4 Wyb. Wyspian's Kiego 27, PL 50-370 Wroclaw, Poland |
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Abstract: | Summary The complete error potential is used for the study of the correlation of molecules. The correlation can be seen as a relaxation of the electrons and a relaxation of the nuclei. From the Fermi sea, the electronic relaxation gives rise to a partial excitation of each orbital which collectively generates a linear, a surface or a volume pressure; the resulting forces acting on the nuclei are defined in a general theory of the intramolecular forces. H3, H3+, the diatoms and the hydrid of the first nine elements are taken as examples. |
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Keywords: | Correlation effects in molecules Complete error potential Relaxation Intramolecular forces |
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