Spin populations for molecular systems

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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: Reale, H.F., Bochicchio, R.C.
Formato: JOUR
Materias:
Crystalline solids
Molecular systems
Numerical example
Particle population
Population analysis
Quantum statistical theory
Semi-empirical approach
Semi-empirical methods
Spin distribution
Spin population
Statistical numbers
Information theory
Spin dynamics
Population statistics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_09534075_v24_n13_p2937_Reale
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_09534075_v24_n13_p2937_Reale
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spelling todo:paper_09534075_v24_n13_p2937_Reale2023-10-03T15:50:51Z Spin populations for molecular systems Reale, H.F. Bochicchio, R.C. Crystalline solids Molecular systems Numerical example Particle population Population analysis Quantum statistical theory Semi-empirical approach Semi-empirical methods Spin distribution Spin population Statistical numbers Information theory Spin dynamics Population statistics 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. Fil:Reale, H.F. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09534075_v24_n13_p2937_Reale
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Crystalline solids
Molecular systems
Numerical example
Particle population
Population analysis
Quantum statistical theory
Semi-empirical approach
Semi-empirical methods
Spin distribution
Spin population
Statistical numbers
Information theory
Spin dynamics
Population statistics
spellingShingle Crystalline solids
Molecular systems
Numerical example
Particle population
Population analysis
Quantum statistical theory
Semi-empirical approach
Semi-empirical methods
Spin distribution
Spin population
Statistical numbers
Information theory
Spin dynamics
Population statistics
Reale, H.F.
Bochicchio, R.C.
Spin populations for molecular systems
topic_facet Crystalline solids
Molecular systems
Numerical example
Particle population
Population analysis
Quantum statistical theory
Semi-empirical approach
Semi-empirical methods
Spin distribution
Spin population
Statistical numbers
Information theory
Spin dynamics
Population statistics
description 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.
format JOUR
author Reale, H.F.
Bochicchio, R.C.
author_facet Reale, H.F.
Bochicchio, R.C.
author_sort Reale, H.F.
title Spin populations for molecular systems
title_short Spin populations for molecular systems
title_full Spin populations for molecular systems
title_fullStr Spin populations for molecular systems
title_full_unstemmed Spin populations for molecular systems
title_sort spin populations for molecular systems
url http://hdl.handle.net/20.500.12110/paper_09534075_v24_n13_p2937_Reale
work_keys_str_mv AT realehf spinpopulationsformolecularsystems
AT bochicchiorc spinpopulationsformolecularsystems
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