Small clusters of water molecules using density functional theory

Mostrar todas las versiones(3)

Sviluppo e Studi Superior! in Sardegna (CRS4). The geometries, interaction energies, and harmonic vibrational frequencies of water clusters (with up to 8 molecules) have been studied using density functional theory (DFT) at the gradient corrected level. The water monomer and water dimer calculations...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Estrin, D.A., Paglieri, L., Corongiu, G., Clementi, E.
Formato: Artículo publishedVersion
Publicado: 1996
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00223654_v100_n21_p8701_Estrin
https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00223654_v100_n21_p8701_Estrin_oai
Aporte de:
Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires
id I28-R145-paper_00223654_v100_n21_p8701_Estrin_oai
record_format dspace
spelling I28-R145-paper_00223654_v100_n21_p8701_Estrin_oai2024-08-16 Estrin, D.A. Paglieri, L. Corongiu, G. Clementi, E. 1996 Sviluppo e Studi Superior! in Sardegna (CRS4). The geometries, interaction energies, and harmonic vibrational frequencies of water clusters (with up to 8 molecules) have been studied using density functional theory (DFT) at the gradient corrected level. The water monomer and water dimer calculations have been used as benchmarks to investigate different choices for basis sets and density functionals. Our results for larger clusters agree with both available high-level ab initio calculations and experimental information. The calculations of the vibrational frequencies and IR absorption intensities for the larger clusters, for which no other reliable quantum-chemical calculation is available, are presented to facilitate the frequency assignment of experimental spectra. Fil:Estrin, D.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. application/pdf http://hdl.handle.net/20.500.12110/paper_00223654_v100_n21_p8701_Estrin info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar Journal of Physical Chemistry 1996;100(21):8701-8711 Small clusters of water molecules using density functional theory info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00223654_v100_n21_p8701_Estrin_oai
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-145
collection Repositorio Digital de la Universidad de Buenos Aires (UBA)
description Sviluppo e Studi Superior! in Sardegna (CRS4). The geometries, interaction energies, and harmonic vibrational frequencies of water clusters (with up to 8 molecules) have been studied using density functional theory (DFT) at the gradient corrected level. The water monomer and water dimer calculations have been used as benchmarks to investigate different choices for basis sets and density functionals. Our results for larger clusters agree with both available high-level ab initio calculations and experimental information. The calculations of the vibrational frequencies and IR absorption intensities for the larger clusters, for which no other reliable quantum-chemical calculation is available, are presented to facilitate the frequency assignment of experimental spectra.
format Artículo
Artículo
publishedVersion
author Estrin, D.A.
Paglieri, L.
Corongiu, G.
Clementi, E.
spellingShingle Estrin, D.A.
Paglieri, L.
Corongiu, G.
Clementi, E.
Small clusters of water molecules using density functional theory
author_facet Estrin, D.A.
Paglieri, L.
Corongiu, G.
Clementi, E.
author_sort Estrin, D.A.
title Small clusters of water molecules using density functional theory
title_short Small clusters of water molecules using density functional theory
title_full Small clusters of water molecules using density functional theory
title_fullStr Small clusters of water molecules using density functional theory
title_full_unstemmed Small clusters of water molecules using density functional theory
title_sort small clusters of water molecules using density functional theory
publishDate 1996
url http://hdl.handle.net/20.500.12110/paper_00223654_v100_n21_p8701_Estrin
https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00223654_v100_n21_p8701_Estrin_oai
work_keys_str_mv AT estrinda smallclustersofwatermoleculesusingdensityfunctionaltheory
AT paglieril smallclustersofwatermoleculesusingdensityfunctionaltheory
AT corongiug smallclustersofwatermoleculesusingdensityfunctionaltheory
AT clementie smallclustersofwatermoleculesusingdensityfunctionaltheory
_version_ 1809356884284538880

Ejemplares similares