title: Calculated rotation-bending energy levels of CH5 (+) and a comparison with experiment.
abstract: We report J > 0 CH5 (+) levels computed by fixing stretch coordinates. They are computed by using a simple product basis, exploiting symmetry, and carefully parallelizing the calculation. The J > 0 CH5 (+) levels are compared with those obtained from other theoretical methods and with experimental ground state combination differences of Asvany et al. [Science, 347, 1346 (2015)]. If the assignment of Asvany et al. is correct, there are important differences between the levels we compute and those observed. We propose a different assignment of the experimental levels that reduces the maximum error from 34 to 2 cm(-1). The new assignment can only be correct if states of both parities exist in the experiment. Although, ro-vibrational levels of CH5 (+) cannot be associated with individual vibrational states, they do occur in blocks separated by gaps.
authors.affiliation: Chemistry Department, Queen's University, Kingston, Ontario K7L 3N6, Canada.
authors.forename: Xiao-Gang
authors.initials: XG
authors.lastname: Wang
authors.affiliation: Chemistry Department, Queen's University, Kingston, Ontario K7L 3N6, Canada.
authors.forename: Tucker
authors.initials: T
authors.lastname: Carrington