Electronic energy inequalities for isoelectronic molecular systems |
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| Authors: | Paul G Mezey |
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| Institution: | (1) Department of Chemistry and Chemical Engineering, University of Saskatchewan, S7N OWO Saskatoon, Saskatchewan, Canada |
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| Abstract: | Within the Born-Oppenheimer approximation an inequality relation is derived between points of electronic energy hypersurfaces of pairs of isoelectronic molecules. The inequality is directly applicable to point pairs fulfilling a symmetry criterion for the nuclear frameworks and it may be extended to coordinate domains on both hypersurfaces. The result is applied to special examples of conformational problems, dissociation reactions and impurity —vacancy centres in solid clusters. |
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| Keywords: | Electronic energy Potential energy surfaces Isoelectronic molecules Upper and lower bounds for energy |
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