English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/21676
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Title

Dihydrogen bond cooperativity in (HCCBeH)n clusters

AuthorsAlkorta, Ibon ; Elguero, José ; Solimannejad, Mohammad
KeywordsAb initio calculations
Association
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
URIhttp://hdl.handle.net/10261/21676
DOI10.1063/1.2966007
ISSN0021-9606
Appears in Collections:(IQM) Artículos
Files in This Item:
File Description SizeFormat 
GetPDFServlet.pdf441,57 kBAdobe PDFThumbnail
View/Open
Show full item record
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.