An experimentally-accurate and complete room-temperature infrared HCN line-list for the HITRAN database

Mellau, Georg Ch.; Makhnev, Vladimir Yu.; Gordon, Iouli E.; Zobov, Nikolay F.; Tennyson, Jonathan; Polyansky, Oleg L.

doi:10.1016/j.jqsrt.2021.107666

Cited by 6 publications

(2 citation statements)

References 53 publications

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“…These authors also included the adiabatic Born-Oppenheimer diagonal correction as well as a relativistic correction. The resulting PES was later used to deduce the pattern of the rovibrational energy levels up to 25 000 cm −1 for HCN [inserted in the HITRAN data base (Mellau et al 2021(Mellau et al , 2022], DCN, H 13 CN, and HC 15 N.…”

Section: T H E O R E T I C a L A N D N U M E R I C A L A S P E C T Smentioning

confidence: 99%

Computed spectroscopic properties of HCN, HNC, and all their D, 13C, and 15N substituted isotopologues

Mehnen

Martin

Roueff

et al. 2022

Monthly Notices of the Royal Astronomical Society

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Starting from ab initio electronic structure data we develop parametrized analytic potential energy surfaces for the HCN and HNC isomers by variationally calculating rovibrational energy levels and adjusting the potential parameters so as to get agreement with experimentally derived transition frequencies to within about 1 cm−1. We also determine an analytic expression in terms of molecular parameters to effortlessly calculate the rovibrational energy levels. We use the obtained empirical potentials to calculate rovibrational levels for eight isotopologues of HCN and eight of HNC up to about 4000 cm−1 above the ground state. The energy levels are estimated to be accurate to within about 3 cm−1 based on comparison to experimental rovibrational transition frequencies for H12C14N, H12C14N, H13C14N and H12C15N. For all 16 isotopologues we calculate the zero-point energy and in nine cases we can compare with experimentally derived values. In these comparisons the variationally obtained ZPE is within 5 cm−1 of the experimentally derived value, while the closed expression gives values within 6 cm−1 of the experimental values. For all 16 isotopologues we also give molecular parameters from which the energy levels can easily be calculated using the closed expression. Endo- and exoergicities are given for 12 isotopic exchange reactions involving HCN/HNC and some isotopologues together with pre-exponential factors which should be useful in future modelling studies of rare isotopologues.

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Section: T H E O R E T I C a L A N D N U M E R I C A L A S P E C T Smentioning

confidence: 99%

Computed spectroscopic properties of HCN, HNC, and all their D, 13C, and 15N substituted isotopologues

Mehnen

Martin

Roueff

et al. 2022

Monthly Notices of the Royal Astronomical Society

View full text Add to dashboard Cite

show abstract

“…12 There, calculated transition intensities for H 13 CN were in good agreement with the transition intensities measured by dual electro-optic frequency comb spectroscopy. 16 A subsequently larger and more comprehensive update to the experimentally accurate potential energy surface (PES) and ab initio dipole moment surface (DMS) for HCN was recently completed and presented as the MOMeNT-90 line list 17 – intended for integration with a future HITRAN update. Importantly, the best theory for the molecular PES and DMS can include both HCN and HNC isomers.…”

Section: Introductionmentioning

confidence: 99%