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, Héctor Fernando, Bochicchio, Roberto Carlos
Publicado:	1991
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:	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
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_09534075_v24_n13_p2937_Reale
record_format	dspace
spelling	paper:paper_09534075_v24_n13_p2937_Reale2023-06-08T15:55:07Z Spin populations for molecular systems Reale, Héctor Fernando Bochicchio, Roberto Carlos 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. 1991 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
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, Héctor Fernando Bochicchio, Roberto Carlos 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.
author	Reale, Héctor Fernando Bochicchio, Roberto Carlos
author_facet	Reale, Héctor Fernando Bochicchio, Roberto Carlos
author_sort	Reale, Héctor Fernando
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
publishDate	1991
url	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
work_keys_str_mv	AT realehectorfernando spinpopulationsformolecularsystems AT bochicchiorobertocarlos spinpopulationsformolecularsystems
_version_	1768544459457298432

Spin populations for molecular systems

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