Computational Study of the Rovibrational Spectra of CH₂D⁺ and CHD₂

In this paper, we present rovibrational energy levels of CH₂D⁺ and CHD₂⁺. They are computed with a large basis and the Lanczos algorithm. CH₂D⁺ and CHD₂⁺ are believed to play an important role in interstellar space, but so far, there are no definitive observations. The predictions of this paper should facilitate detection. For CH₂D⁺, two CH stretch bands have been studied at high resolution. Compared to our calculated energies, the root-mean-square error is 0.08 cm^-1. For CHD₂⁺, one CH stretch band has been studied at high resolution. Compared to our calculated energies, the root-mean-square error is 0.5 cm^-1. Errors are larger, for both isotopologues, for bend states. We attribute these errors to the potential energy surface. Wave function and probability distribution plots are used to make assignments. The ν₁ band of CHD₂⁺ is significantly perturbed, and according to our calculations, the 3ν₃ state is closest and might be the most important perturber.