Hydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters

Luis Rincón, Rafael Almeida, David García-Aldea, Helena Diez Y Riega

Research output: Contribution to journalArticlepeer-review

90 Scopus citations

Abstract

A study was conducted, focusing on the cooperativity in hydrogen fluorine clusters and the role that electron delocalization plays in nonadditive interactions. The optimized structures of hydrogen fluorine complexes, from dimer to octamer, were obtained at the Hartree-Fock (RHF), second-order Moller-Plesset perturbation theory (MP2) and density functional levels of calculations. Results confirm that the cooperative effects play a key role in the formation of hydrogen-bond mediated HF-clusters.

Original languageEnglish
Pages (from-to)5552-5561
Number of pages10
JournalJournal of Chemical Physics
Volume114
Issue number13
DOIs
StatePublished - 1 Apr 2001
Externally publishedYes

Fingerprint

Dive into the research topics of 'Hydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters'. Together they form a unique fingerprint.

Cite this