Structure, energetics, and spectroscopy of the chromophores of HHe+n, H 2 He+n, and He+n clusters and their deuterated isotopologues

], respectively. Determining the vibrational fundamentals of the triatomic chromophores with second-order vibrational perturbation theory (VPT2) and vibrational configuration interaction (VCI) techniques, both built around the Eckart-Watson Hamiltonian, proved unusually challenging. For the species studied, VPT2 has difficulties yielding dependable results, in some cases even for the fundamentals of the H-containing molecular cations, while carefully executed VCI computations yield considerably improved spectroscopic results. In a few cases unusually large anharmonic corrections to the fundamentals, on the order of 15% of the harmonic value, have been observed.