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Título: | Dihydrogen bond cooperativity in (HCCBeH)n clusters |
Autor: | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Solimannejad, Mohammad | Palabras clave: | Ab initio calculations Associations Configuration interactions Density functional theory Hydrogen bonds Molecular clusters |
Fecha de publicación: | 14-ago-2008 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 129(6): 064115 (2008) | Resumen: | A theoretical study has been carried out on the clusters formed by the association of ethynylhydroberyllium (HCC-BeH) monomers. The monomer presents a linear disposition with a dipole moment of 0.94 D. Clusters from two to six monomers have been calculated for three different configurations (linear, cyclic with dihydrogen bonds, and cyclic with hydrogen bonds to the (pi)-cloud), the third one being the most stable. The electronic properties of the clusters have been analyzed by means of the atoms in molecules and natural bond orbitals methodologies. Cooperative effects, similar to the ones described for standard hydrogen bonded clusters, are observed in those configurations where dihydrogen bonds are the main interacting force. | Descripción: | 8 pages, 9 figures, 9 tables.-- PACS: 31.15.ae; 31.15.E-; 31.15.bw; 36.40.-c; 31.30.jp; 31.15.am | Versión del editor: | http://dx.doi.org/10.1063/1.2966007 | URI: | http://hdl.handle.net/10261/21676 | DOI: | 10.1063/1.2966007 | ISSN: | 0021-9606 |
Aparece en las colecciones: | (IQM) Artículos |
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