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The Density of States and Band Gap of Liquid Water by Sequential Monte Carlo / Quantum Mechanics Calculations
| Content Provider | Semantic Scholar |
|---|---|
| Author | Couto, Paulo Guedes, Rita C. Cabral, Benedito J. Costa |
| Copyright Year | 2004 |
| Abstract | 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 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 EG is 6.5 ± 0.5 eV in good agreement with a recent experimental prediction of 6.9 eV. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://sbfisica.org.br/bjp/files/v34_42.pdf |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | DOS Density functional theory Embedded system Embedding Energy, Physics Entity Name Part Qualifier - adopted Eurographics Fock space Functional theories of grammar Hafnium Hartree–Fock method Hybrid functional Large Leucaena pulverulenta Liquid substance Molecular orbital Monte Carlo method Orbital magnetization Particle filter Quantum mechanics Simulation Small alpha-aminobutyric acid |
| Content Type | Text |
| Resource Type | Article |
