Hydrogen substituted by helium(+): theoretical investigations on the structures and stabilities of He2O2+, He2N2+, and He2C2+

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⁺(¹A₁) is predicted to be stable towards dissociation, while the other three dicationic species are energetically unstable.