Analysis of molecular and (di)atomic dual-descriptor functions and matrices

In this work, the dual-descriptor is studied in matrix form f<sup>(2)</sup> (r, r') and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning method of the dual-descriptor matrix is propose...

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Detalles Bibliográficos
Autores principales: Alcoba, Diego Ricardo, Oña, Ofelia Beatriz, Torre, Alicia, Lain, Luis, Bultinck, Patrick
Formato: Articulo
Lenguaje:Inglés
Publicado: 2017
Materias:
Ciencias Exactas
Física
Dual-descriptor
Frontier molecular orbital
Atoms in molecules
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/124806
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-124806
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Física
Dual-descriptor
Frontier molecular orbital
Atoms in molecules
spellingShingle Ciencias Exactas
Física
Dual-descriptor
Frontier molecular orbital
Atoms in molecules
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Bultinck, Patrick
Analysis of molecular and (di)atomic dual-descriptor functions and matrices
topic_facet Ciencias Exactas
Física
Dual-descriptor
Frontier molecular orbital
Atoms in molecules
description In this work, the dual-descriptor is studied in matrix form f<sup>(2)</sup> (r, r') and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning method of the dual-descriptor matrix is proposed within the Hirshfeld-I atoms-in-molecule framework although it is easily extended to other atoms-in-molecules methods. Diagonalizing the resulting atomic and bond dual-descriptor matrices gives eigenvalues and eigenvectors describing the reactivity of atoms and bonds. The dual-descriptor function is the diagonal element of the underlying matrix. The extra information contained in the atom and bond resolution is highlighted and the effect of choosing either the fragment of molecular response or response of molecular fragment approach is quantified.
format Articulo
Articulo
author Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Bultinck, Patrick
author_facet Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Bultinck, Patrick
author_sort Alcoba, Diego Ricardo
title Analysis of molecular and (di)atomic dual-descriptor functions and matrices
title_short Analysis of molecular and (di)atomic dual-descriptor functions and matrices
title_full Analysis of molecular and (di)atomic dual-descriptor functions and matrices
title_fullStr Analysis of molecular and (di)atomic dual-descriptor functions and matrices
title_full_unstemmed Analysis of molecular and (di)atomic dual-descriptor functions and matrices
title_sort analysis of molecular and (di)atomic dual-descriptor functions and matrices
publishDate 2017
url http://sedici.unlp.edu.ar/handle/10915/124806
work_keys_str_mv AT alcobadiegoricardo analysisofmolecularanddiatomicdualdescriptorfunctionsandmatrices
AT onaofeliabeatriz analysisofmolecularanddiatomicdualdescriptorfunctionsandmatrices
AT torrealicia analysisofmolecularanddiatomicdualdescriptorfunctionsandmatrices
AT lainluis analysisofmolecularanddiatomicdualdescriptorfunctionsandmatrices
AT bultinckpatrick analysisofmolecularanddiatomicdualdescriptorfunctionsandmatrices
bdutipo_str Repositorios
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