Trihydrogen cation with neon and argon: structural, energetic, and spectroscopic data from quartic force fields.
The argonium cation, ArH(+), has been previously detected in nature for the first time. This cation is believed to form through the gas-phase reaction of Ar(+) and H2. In this work, quantum chemical techniques show that the reaction of Ar and H3(+) may be a viable alternative or contributor to the creation of ArH(+) corroborating previous analysis. In order to further evaluate this claim, highly accurate quartic force field computations are used to produce spectroscopic data and anharmonic vibrational frequencies for ArH3(+) in its 18 isotopologues. NeH3(+) is also analyzed but has a low Ne-H3(+) dissociation barrier. Therefore, it less likely to be observed. Consequently, NeH(+) is also unlikely to be formed from NeH3(+) as it was also not from NeH2(+).
Georgia Southern University, Department of Chemistry, Statesboro, Georgia 30460 United States.
Riley A
RA
Theis
Georgia Southern University, Department of Chemistry, Statesboro, Georgia 30460 United States.
Ryan C
RC
Fortenberry