Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6) |
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Authors: | Segarra-Martí Javier Merchán Manuela Roca-Sanjuán Daniel |
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Institution: | Instituto de Ciencia Molecular, Universitat de Vale?ncia, P.O. Box 22085, 46071 Vale?ncia, Spain. |
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Abstract: | High-level quantum-chemical ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute the vertical and adiabatic ionization potentials of several water clusters: dimer, trimer, tetramer, pentamer, hexamer book, hexamer ring, hexamer cage, and hexamer prism. The present results establish reference values at a level not reported before for these systems, calibrating different computational strategies and helping to discard less reliable theoretical and experimental data. The systematic study with the increasing size of the water cluster allows obtaining some clues on the structure and reductive properties of liquid water. |
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