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Dihydrogen bond cooperativity in (HCCBeH)n clusters

AuthorsAlkorta, Ibon ; Elguero, José ; Solimannejad, Mohammad
KeywordsAb initio calculations
Configuration interactions
Density functional theory
Hydrogen bonds
Molecular clusters
Issue Date14-Aug-2008
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 129(6): 064115 (2008)
AbstractA 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.
Description8 pages, 9 figures, 9 tables.-- PACS: 31.15.ae; 31.15.E-; 31.15.bw; 36.40.-c; 31.30.jp; 31.15.am
Publisher version (URL)http://dx.doi.org/10.1063/1.2966007
Appears in Collections:(IQM) Artículos
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