This document summarizes a theoretical study that calculates rotational and ro-vibrational line strengths for H2D+ and D2H+ using a first principles approach. The study develops theory for calculating transition line strengths and frequencies from wavefunctions expressed in generalized body-fixed coordinates. Calculated frequencies for fundamental ro-vibrational transitions of H2D+ and D2H+ show very good agreement with experiment. Three line reassignments are proposed based on frequency considerations. Several candidate transitions for future observation are also identified based on computed relative intensities. Calculated pure rotational transitions in the ground state also match limited available data well, allowing prediction of the full rotational spectra.

Steven Miller Et Al - First Principles Calculation of Rotational and Ro-Vibrational Line Strengths: Spectra For H2D + and D2H + PDF

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