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Isotopologue consistency of semi-empirically computed infrared line lists and further improvement for rare isotopologues: CO2 and SO2 case studies
- Source :
- Journal of Quantitative Spectroscopy and Radiative Transfer. 230:222-246
- Publication Year :
- 2019
- Publisher :
- Elsevier BV, 2019.
-
Abstract
- The semi-empirical molecular rovibrational IR line lists, such as ExoMol, TheoReTs, and Ames, combine the experimental accuracy and theoretical power to reach better than 0.1 cm−1 accuracy for line positions and better than 80–90% agreement for line intensities. The quality of these existing semi-empirical IR lists allows further improvements of intensity and line positions for those unobserved minor isotopologues. This paper presents our new BTRHE (Best Theory + Reliable High-resolution Experiment) strategy implementation. For line intensity, the isotopologue consistency and the patterns of mass dependence in the Ames-296 K SO2 and CO2 IR lists are quantitatively presented along the mass-inverse coordinates. The consistency and patterns are better than those in existing experimental data. The methodology proposed here can be used to identify inconsistencies, outliers, and mistakes in intensities, and help improve Effective Dipole Model (EDM) and molecular IR databases. We call for an experimental study on the 50006 and 60007 bands of CO2 628. For line position predictions, a simple approach combining the variational IR line lists with Effective Hamiltonian (EH) model may refine the effective rotational constants A0/B0/C0 and quartic centrifugal distortion constants of minor isotopologues. The prediction accuracy may be improved by two orders of magnitude, i.e. reaching 0–5 MHz prediction accuracy in the range of J
- Subjects :
- Radiation
010504 meteorology & atmospheric sciences
Transition dipole moment
Extrapolation
Rotational–vibrational spectroscopy
01 natural sciences
Atomic and Molecular Physics, and Optics
Computational physics
Quartic function
Outlier
Isotopologue
Rotational spectroscopy
Spectroscopy
Order of magnitude
0105 earth and related environmental sciences
Mathematics
Subjects
Details
- ISSN :
- 00224073
- Volume :
- 230
- Database :
- OpenAIRE
- Journal :
- Journal of Quantitative Spectroscopy and Radiative Transfer
- Accession number :
- edsair.doi...........56f0d8cbdaa6f269504f4ca9a0703520