Comment on 'Characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]

A recent theoretical study published in this journal has proposed a new definition of the unpaired electron density in molecular systems. This comment attempts to clarify the difference between the concept reported there and that of 'effectively' unpaired electron density. © 2003 Elsevier...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Bochicchio, R.C., Torre, A., Lain, L., Head-Gordon, M.
Formato: JOUR
Materias:
hydrogen
chemical analysis
chemical reaction
chemical structure
chemistry
density
electron
molecule
particulate matter
physics
review
theoretical study
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v380_n3-4_p486_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00092614_v380_n3-4_p486_Bochicchio
record_format dspace
spelling todo:paper_00092614_v380_n3-4_p486_Bochicchio2023-10-03T14:08:21Z Comment on 'Characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511] Bochicchio, R.C. Torre, A. Lain, L. Head-Gordon, M. hydrogen chemical analysis chemical reaction chemical structure chemistry density electron molecule particulate matter physics review theoretical study A recent theoretical study published in this journal has proposed a new definition of the unpaired electron density in molecular systems. This comment attempts to clarify the difference between the concept reported there and that of 'effectively' unpaired electron density. © 2003 Elsevier B.V. All rights reserved. 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_00092614_v380_n3-4_p486_Bochicchio
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic hydrogen
chemical analysis
chemical reaction
chemical structure
chemistry
density
electron
molecule
particulate matter
physics
review
theoretical study
spellingShingle hydrogen
chemical analysis
chemical reaction
chemical structure
chemistry
density
electron
molecule
particulate matter
physics
review
theoretical study
Bochicchio, R.C.
Torre, A.
Lain, L.
Head-Gordon, M.
Comment on 'Characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]
topic_facet hydrogen
chemical analysis
chemical reaction
chemical structure
chemistry
density
electron
molecule
particulate matter
physics
review
theoretical study
description A recent theoretical study published in this journal has proposed a new definition of the unpaired electron density in molecular systems. This comment attempts to clarify the difference between the concept reported there and that of 'effectively' unpaired electron density. © 2003 Elsevier B.V. All rights reserved.
format JOUR
author Bochicchio, R.C.
Torre, A.
Lain, L.
Head-Gordon, M.
author_facet Bochicchio, R.C.
Torre, A.
Lain, L.
Head-Gordon, M.
author_sort Bochicchio, R.C.
title Comment on 'Characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]
title_short Comment on 'Characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]
title_full Comment on 'Characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]
title_fullStr Comment on 'Characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]
title_full_unstemmed Comment on 'Characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]
title_sort comment on 'characterizing unpaired electrons from one-particle density matrix' [m. head-gordon, chem. phys. lett. 372 (2003) 508-511]
url http://hdl.handle.net/20.500.12110/paper_00092614_v380_n3-4_p486_Bochicchio
work_keys_str_mv AT bochicchiorc commentoncharacterizingunpairedelectronsfromoneparticledensitymatrixmheadgordonchemphyslett3722003508511
AT torrea commentoncharacterizingunpairedelectronsfromoneparticledensitymatrixmheadgordonchemphyslett3722003508511
AT lainl commentoncharacterizingunpairedelectronsfromoneparticledensitymatrixmheadgordonchemphyslett3722003508511
AT headgordonm commentoncharacterizingunpairedelectronsfromoneparticledensitymatrixmheadgordonchemphyslett3722003508511
_version_ 1782030122565500928

Ejemplares similares