Some new properties of the reduced density operator and derivation of molecular electronic entropy
Some new properties of the reduced density operator that are of interest in the context of, among other applications, possible population analyses of many-electron wavefunctions are derived. In addition, Löwdin's "dispersion-free" property of such operators is generalized. Furthermore...
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1988
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v169_nC_p33_Medrano http://hdl.handle.net/20.500.12110/paper_01661280_v169_nC_p33_Medrano |
| Aporte de: |
| Sumario: | Some new properties of the reduced density operator that are of interest in the context of, among other applications, possible population analyses of many-electron wavefunctions are derived. In addition, Löwdin's "dispersion-free" property of such operators is generalized. Furthermore, expressions are found for the internal electronic entropy associated with the charge cloud. The results are discussed mainly in terms of the electronic molecular wavefunctions. © 1988. |
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