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- W1997464095 abstract "The statistical population analysis for the spin distribution of molecular systems is 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 the quantum statistical theory is applied to this distribution and the corresponding statistical unpaired number of particles arises. Then a partition for that population is proposed. It is shown that this method is valid for any kind of wavefunction. Information theory is used in order to interpret the proportionality relation between the statistical number of unpaired spin particles and the corresponding causal one. Also, the connection with Mulliken's type of analysis of spin distributions is discussed. Numerical examples are presented for UHF (or DODS) wavefunctions in the AM1 semiempirical approach. Some of these examples help to justify using semiempirical methods for describing spin distributions in molecular systems because of their agreement with experimental data." @default.
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- W1997464095 date "1991-07-14" @default.
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- W1997464095 title "Spin populations for molecular systems" @default.
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- W1997464095 doi "https://doi.org/10.1088/0953-4075/24/13/009" @default.
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