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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Journal of Molecular...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Journal of Molecular Structure THEOCHEM
Article . 2004 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
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A computational study of the CO⋯HHeF dimer

Authors: Sean A.C. McDowell;

A computational study of the CO⋯HHeF dimer

Abstract

An ab initio computational study of the properties of a hydrogen-bonded complex formed between the helium-containing compound HHeF and CO was undertaken at the MP2/6-311++G(2d,2p), MP2/6-311++G(2df,2pd) and MP4(SDQ)/6-311++G(2d,2p) levels of theory. The complex CO⋯HHeF was found to be stable with a zero-point vibrational energy corrected binding energy of 5.8 kJ mol−1 (MP2) with respect to the monomer subunits. However, the other possible isomer OC⋯HHeF was optimised to a structure with two imaginary frequencies. The CO⋯HHeF complex has a large vibrational harmonic blue shift of the He–H stretch, accompanied by shortening of the He–H bond. The blue shift is explained by primarily considering the effect of the electrostatic interaction between the monomers and the electron density transfer from CO to HHeF.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
5
Average
Average
Average
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