Small clusters of water molecules using density functional theory

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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...

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Autores principales: Estrin, D.A., Paglieri, L., Corongiu, G., Clementi, E.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00223654_v100_n21_p8701_Estrin
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00223654_v100_n21_p8701_Estrin
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spelling todo:paper_00223654_v100_n21_p8701_Estrin2023-10-03T14:32:04Z Small clusters of water molecules using density functional theory Estrin, D.A. Paglieri, L. Corongiu, G. Clementi, E. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00223654_v100_n21_p8701_Estrin
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (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 JOUR
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
url http://hdl.handle.net/20.500.12110/paper_00223654_v100_n21_p8701_Estrin
work_keys_str_mv AT estrinda smallclustersofwatermoleculesusingdensityfunctionaltheory
AT paglieril smallclustersofwatermoleculesusingdensityfunctionaltheory
AT corongiug smallclustersofwatermoleculesusingdensityfunctionaltheory
AT clementie smallclustersofwatermoleculesusingdensityfunctionaltheory
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