Herman-Wallis factor for a molecule of type HCN

We suggest a novel theoretical approach to calculate Herman-Wallis factors in rovibrational spectra of non-centrosymmetric linear molecules possessing a permanent dipole. A fresh glance allowed to extend the theory recently formulated in [K.V. Kazakov and A.A. Vigasin, Phys. Rev. A, 104 , 042805 (2021)]. Our obtained expressions for the first Herman-Wallis correction factors result in evaluation of the rovibrational interaction impact on the line intensities belonging to fundamental modes nu(1), nu(2), and nu(3) for (HCN)-C-12-N-14, (HCN)-C-13-N-14, (HCN)-C-12-N-15, (DCN)-C-12-N-14, (DCN)-C-13-N-14, and (DCN)-C-12-N-15. As an auxiliary outcome, the sum rule for the Coriolis constants is generally derived in detail. (c) 2022 Elsevier Ltd. All rights reserved.

Automated summary

We propose a new theoretical approach to calculate Herman-Wallis factors in rovibrational spectra of non-centrosymmetric linear molecules with a permanent dipole. By extending a recently formulated theory, our expressions for the first Herman-Wallis correction factors enable the evaluation of rovibrational interaction impact on line intensities of specific modes for various molecules. Additionally, we derive the sum rule for Coriolis constants in detail.