ArCH2+ : A Detectable Noble Gas Molecule.

ABSTRACT

The noble gas molecular cation, ArCH2+ , has been observed in mass spectrometry experiments, and the present work is providing high-level quantum chemical predictions for the vibrational and rotational spectroscopic data necessary to observe this molecule in situ in other laboratory conditions. The Ar-C stretch in this cation is a bright fundamental vibrational frequency that should be observable in the early regions of the far-infrared at 421.2 cm-1 for the universally most common 36 Ar isotope. The near-prolate nature of this molecule and its 2.91 D dipole moment should also make it distinguishable for submillimeter detection, as well. Furthermore, the Ar-C bond strength in ArCH2+ is greater than the global minimum for the dissociation of the experimentally known ArOH+ cation. As a result, the infrared spectrum of this simple organo-noble gas molecule is likely waiting to be observed and may already exist in the spectra of hydrocarbon cations in argon-matrix condensed phase experiments.