On the electronic distribution for extended systems: the particle numbers as a statistical magnitude
The number of particles or composite particles (q-ons) and their relation to the occupation number averages for extended systems (molecules and solids) are obtained statistically. Formulae are elucidated for the case of a closed-shell SCF wavefunction and for general multiconfigurational (MC-SCF) wa...
| Autores principales: | , |
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| Publicado: |
1989
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v201_nC_p177_Bochicchio http://hdl.handle.net/20.500.12110/paper_01661280_v201_nC_p177_Bochicchio |
| Aporte de: |
| Sumario: | The number of particles or composite particles (q-ons) and their relation to the occupation number averages for extended systems (molecules and solids) are obtained statistically. Formulae are elucidated for the case of a closed-shell SCF wavefunction and for general multiconfigurational (MC-SCF) wavefunctions. The difference between the causal number of q-ons (N q) and the statistically evaluated one (Nq)are discussed in terms of the above-mentioned wavefunctions and a physical interpretation is given. The connection between this number and the lack of statistical information is shown explicitly. All derivations are made using the statistical density operator. Numerical examples are given for selected molecular systems within the CI wavefunction approach, which allows a measure for the charge promotion between vacant states in the MC-SCF model to be suggested. © 1989. |
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