Hydrogen substituted by helium(+): Theoretical investigations on the structures and stabilities of He2O2+, He2N 2+, and He2C2+

Wolfram Koch, Gernot Frenking

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Abstract

Theoretical studies of the structures and stabilities of the title compounds with respect to their dissociation reactions are reported at the MP4(SDTQ)/6-311G(2df,2pd)//MP2/6-31G(d,p) + zero point energy level of theory which shows that He2O2+ (1A1) and He2C2+ (3B1) exhibit short, strong bonds, while He2N2+ (2B1) and He2C2+ (1A1) are found to have comparatively long, weak bonds; He2C2+ (1A 1) is predicted to be stable towards dissociation, while the other three dicationic species are energetically unstable.

Original languageEnglish
Pages (from-to)1095-1096
Number of pages2
JournalChemical Communications
Issue number14
DOIs
StatePublished - 1986
Externally publishedYes

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