The density of states and band gap of liquid water by sequential Monte Carlo/quantum mechanics calculations
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| Formato: | Artículo científico |
| Lenguaje: | en |
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Sociedade Brasileira de Física
2004
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| _version_ | 1876491079339999232 |
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| author | P. Couto Cabral do |
| author_facet | P. Couto Cabral do |
| contents | The density of states and band gap of liquid water by sequential Monte Carlo/quantum mechanics calculations P. Couto Cabral do R. C. Guedes B. J. Cabral Costa Física, Astronomía y Matemáticas Electronic properties of liquid water were investigated by sequential Monte Carlo/Quantum mechanics calculations.The density of states (DOS) and HOMO-LUMO gap (EG) of liquid water have been determined byHartree-Fock and Density Functional Theory (DFT) calculations. The quantum mechanical calculations werecarried out over uncorrelated supermolecular structures generated by the Monte Carlo simulations. The DFTcalculations were performed with a modified B3LYP exchange-correlation functional proposed by Abu-Awwadand Politzer which was parametrized to reproduce valence orbital energies in agreement with experimental ionizationpotentials of the water molecule. We have analyzed the dependence of the DOS and HOMO-LUMOgap on the number of water molecules and on surface effects. Our prediction for EG is 6.5 = 0.5 eV in goodagreement with a recent experimental prediction of 6.9 eV. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434106 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.1 Vol.34 |
| format | Artículo científico |
| id | redalyc_46434106 |
| institution | Redalyc |
| language | en |
| publishDate | 2004 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | The density of states and band gap of liquid water by sequential Monte Carlo/quantum mechanics calculations P. Couto Cabral do Física, Astronomía y Matemáticas The density of states and band gap of liquid water by sequential Monte Carlo/quantum mechanics calculations P. Couto Cabral do R. C. Guedes B. J. Cabral Costa Física, Astronomía y Matemáticas Electronic properties of liquid water were investigated by sequential Monte Carlo/Quantum mechanics calculations.The density of states (DOS) and HOMO-LUMO gap (EG) of liquid water have been determined byHartree-Fock and Density Functional Theory (DFT) calculations. The quantum mechanical calculations werecarried out over uncorrelated supermolecular structures generated by the Monte Carlo simulations. The DFTcalculations were performed with a modified B3LYP exchange-correlation functional proposed by Abu-Awwadand Politzer which was parametrized to reproduce valence orbital energies in agreement with experimental ionizationpotentials of the water molecule. We have analyzed the dependence of the DOS and HOMO-LUMOgap on the number of water molecules and on surface effects. Our prediction for EG is 6.5 = 0.5 eV in goodagreement with a recent experimental prediction of 6.9 eV. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434106 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.1 Vol.34 |
| title | The density of states and band gap of liquid water by sequential Monte Carlo/quantum mechanics calculations |
| topic | Física, Astronomía y Matemáticas |
| url | https://www.redalyc.org/articulo.oa?id=46434106 |