Small clusters of water molecules using density functional theory
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...
| Autores principales: | , , , |
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| Formato: | Artículo publishedVersion |
| Publicado: |
1996
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| 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: |
| Sumario: | 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. |
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