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Determination of the correlation effects in molecules using the complete error potential
Authors:A. Laforgue  P. Guerin  S. Roszak
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
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.
Keywords:Correlation effects in molecules  Complete error potential  Relaxation  Intramolecular forces
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