Spin populations for molecular systems
The statistical population analysis for the spin distribution of molecular systemsis developed in a similar way to that of particle population in molecules and crystalline solid state systems. The formalism of the number of particles obtained by means of thequantum statistical theory is applied to t...
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| Autores principales: | , |
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1991
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09534075_v24_n13_p2937_Reale http://hdl.handle.net/20.500.12110/paper_09534075_v24_n13_p2937_Reale |
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| Sumario: | The statistical population analysis for the spin distribution of molecular systemsis developed in a similar way to that of particle population in molecules and crystalline solid state systems. The formalism of the number of particles obtained by means of thequantum statistical theory is applied to this distribution and the corresponding statisticalunpaired number of particles arises. Then a partition for that population is proposed. Itis shown that this method is valid for any kind of wavefunction. Information theory isused in order to interpret the proportionality relation between the statistical number ofunpaired spin particles and the corresponding causal one. Also, the connection withMulliken's type of analysis of spin distributions is discussed. Numerical examples arepresented for UHF (or dods) wavefunctions in the ami semiempirical approach. Someof these examples help to justify using semiempirical methods for describing spin distributions in molecular systems because of their agreement with experimental data. © 1991 IOP Publishing Ltd. |
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