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https://hdl.handle.net/10495/13160| Título : | Structural studies of the water pentamer |
| Autor : | Hadad Arriagada, Cacier Zilahy Guerra Tamayo, Doris Lucia David, Jorge Restrepo Cossio, Albeiro Alonso |
| metadata.dc.subject.*: | Electron densities Hydrogen bonding Water pentamer Densidades de electrones Enlaces de hidrógeno Pentámero de agua |
| Fecha de publicación : | 2011 |
| Editorial : | Elsevier |
| Citación : | F. Ramírez, C. Z. Hadad Arriagada, D. L. Guerra Tamayo, J. David, and A. A. Restrepo Cossio, “Structural studies of the water pentamer,” Chemical Physics Letters, vol. 507, no. 4-6, pp. 229-233, 2011. https://doi.org/10.1016/j.cplett.2011.03.084 |
| Resumen : | ABSTRACT: A computational study of the water pentamer gas phase conformational space is reported in this Letter. Forty-four stationary points distributed among 12 structural patterns were located at the MP2/6– 311++G(d,p) level. At least 5 geometrical motifs (25 structures) are predicted within 3 kcal/mol of the most stable conformation at the CCSD(T)/aug–cc–pVTZ//MP2/6–311++G(d,p) level. We show evidence that dipole–dipole interactions are at play in stabilizing the clusters. Electron densities and their Laplacians at the hydrogen bond critical points were found to be linearly correlated with relative energies for all clusters. Logarithmic relationships were found for the ½req; qðrc Þ and ½req; r2 qðrc Þ pairs in all hydrogen bonds. |
| ISSN : | 0009-2614 |
| metadata.dc.identifier.doi: | 10.1016/j.cplett.2011.03.084 |
| Aparece en las colecciones: | Artículos de Revista en Ingeniería |
Ficheros en este ítem:
| Fichero | Descripción | Tamaño | Formato | |
|---|---|---|---|---|
| GerraDoris_2011_Structuralstudiespentamer.pdf | Artículo de investigación | 438.51 kB | Adobe PDF | Visualizar/Abrir |
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