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The Journal of Chemical Physics
Article . 2006 . Peer-reviewed
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On theoretical predictions of noble-gas hydrides

Authors: Antti, Lignell; Leonid, Khriachtchev; Jan, Lundell; Hanna, Tanskanen; Markku, Räsänen;

On theoretical predictions of noble-gas hydrides

Abstract

We discuss the present status and reliability of theoretical predictions of noble-gas hydride molecules. It is shown that the single-reference MP2 calculations can produce a rather inaccurate energy diagram for the formation of noble-gas hydrides, and this may mislead the theoretical predictions. We suggest that the computational dissociation energy of the HY precursors should always be compared with the experimental values as a checkpoint for the computational accuracy. The computational inaccuracy probably explains why some compounds that are stable with the single-reference MP2 method (HArC4H, HArC3N, and HArCN) did not appear in matrix-isolation experiments, whereas the corresponding compounds with Kr and Xe are known.

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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!
88
Top 10%
Top 10%
Top 10%
bronze