The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculations
Autor(a) principal: | |
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Data de Publicação: | 2004 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Brazilian Journal of Physics |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000100007 |
Resumo: | Electronic properties of liquid water were investigated by sequential Monte Carlo/Quantum mechanics calculations. The density of states (DOS) and HOMO-LUMO gap (E G) of liquid water have been determined by Hartree-Fock and Density Functional Theory (DFT) calculations. The quantum mechanical calculations were carried out over uncorrelated supermolecular structures generated by the Monte Carlo simulations. The DFT calculations were performed with a modified B3LYP exchange-correlation functional proposed by Abu-Awwad and Politzer which was parametrized to reproduce valence orbital energies in agreement with experimental ionization potentials of the water molecule. We have analyzed the dependence of the DOS and HOMO-LUMO gap on the number of water molecules and on surface effects. Our prediction for E G is 6:5 ± 0:5 eV in good agreement with a recent experimental prediction of 6.9 eV. |
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Brazilian Journal of Physics |
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The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculationsElectronic properties of liquid water were investigated by sequential Monte Carlo/Quantum mechanics calculations. The density of states (DOS) and HOMO-LUMO gap (E G) of liquid water have been determined by Hartree-Fock and Density Functional Theory (DFT) calculations. The quantum mechanical calculations were carried out over uncorrelated supermolecular structures generated by the Monte Carlo simulations. The DFT calculations were performed with a modified B3LYP exchange-correlation functional proposed by Abu-Awwad and Politzer which was parametrized to reproduce valence orbital energies in agreement with experimental ionization potentials of the water molecule. We have analyzed the dependence of the DOS and HOMO-LUMO gap on the number of water molecules and on surface effects. Our prediction for E G is 6:5 ± 0:5 eV in good agreement with a recent experimental prediction of 6.9 eV.Sociedade Brasileira de Física2004-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000100007Brazilian Journal of Physics v.34 n.1 2004reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332004000100007info:eu-repo/semantics/openAccessCouto,P. Cabral doGuedes,R. C.Cabral,B. J. Costaeng2004-04-27T00:00:00Zoai:scielo:S0103-97332004000100007Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2004-04-27T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false |
dc.title.none.fl_str_mv |
The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculations |
title |
The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculations |
spellingShingle |
The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculations Couto,P. Cabral do |
title_short |
The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculations |
title_full |
The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculations |
title_fullStr |
The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculations |
title_full_unstemmed |
The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculations |
title_sort |
The density of states and band gap of liquid water by sequential Monte Carlo/Quantum mechanics calculations |
author |
Couto,P. Cabral do |
author_facet |
Couto,P. Cabral do Guedes,R. C. Cabral,B. J. Costa |
author_role |
author |
author2 |
Guedes,R. C. Cabral,B. J. Costa |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Couto,P. Cabral do Guedes,R. C. Cabral,B. J. Costa |
description |
Electronic properties of liquid water were investigated by sequential Monte Carlo/Quantum mechanics calculations. The density of states (DOS) and HOMO-LUMO gap (E G) of liquid water have been determined by Hartree-Fock and Density Functional Theory (DFT) calculations. The quantum mechanical calculations were carried out over uncorrelated supermolecular structures generated by the Monte Carlo simulations. The DFT calculations were performed with a modified B3LYP exchange-correlation functional proposed by Abu-Awwad and Politzer which was parametrized to reproduce valence orbital energies in agreement with experimental ionization potentials of the water molecule. We have analyzed the dependence of the DOS and HOMO-LUMO gap on the number of water molecules and on surface effects. Our prediction for E G is 6:5 ± 0:5 eV in good agreement with a recent experimental prediction of 6.9 eV. |
publishDate |
2004 |
dc.date.none.fl_str_mv |
2004-03-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000100007 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000100007 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-97332004000100007 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
dc.source.none.fl_str_mv |
Brazilian Journal of Physics v.34 n.1 2004 reponame:Brazilian Journal of Physics instname:Sociedade Brasileira de Física (SBF) instacron:SBF |
instname_str |
Sociedade Brasileira de Física (SBF) |
instacron_str |
SBF |
institution |
SBF |
reponame_str |
Brazilian Journal of Physics |
collection |
Brazilian Journal of Physics |
repository.name.fl_str_mv |
Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF) |
repository.mail.fl_str_mv |
sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br |
_version_ |
1754734860500467712 |