Gamache, RR;
Vispoel, B;
Tennyson, J;
Yurchenko, SN;
Polyansky, OL;
Gordon, IE;
Hargreaves, RJ;
(2025)
Partition sums for molecules and their isotopologues for HITRAN2024.
Journal of Quantitative Spectroscopy and Radiative Transfer
, 345
, Article 109568. 10.1016/j.jqsrt.2025.109568.
![[thumbnail of Yurchenko_TIPS2024_v1p2p5.pdf]](https://discovery.ucl.ac.uk/style/images/fileicons/text.png) |
Text
Yurchenko_TIPS2024_v1p2p5.pdf Access restricted to UCL open access staff until 28 June 2026. Download (1MB) |
Abstract
Total Internal Partition Sums (TIPS), Q(T), were calculated for four new isotopologues of molecules on HITRAN2020 (16O14N18O, 14NH2D, H13COOH, 13CH3F), for the five most abundant isotopologues of N2O, for the two most abundant isotopologues of NO2, for the two most abundant isotopologues of NH3, the seven most abundant isotopologues of OCS, and the four most abundant isotopologues of CS2, and for six new molecules added to HITRAN2024: CH3, S2, COFCl (two isotopologues; 12C16OF35Cl and 12C16OF37Cl), HONO, ClNO2 (two isotopologues; 35ClNO2 and 37ClNO2), and H3+ (four isotopologues: H3+, H2D+, HD2+, and D3+). The calculations for N2 (J. Phys. Chem. Ref. Data 52, 023,101 (2023)) and NO (J. Phys. Chem. Ref. Data 53, 033,103 (2024)) were also added to TIPS2024. In addition, all partition sums on TIPS2020 (JQSRT 271 (2021) 107,713) calculated prior to 2020 were recalculated using the most recent CODATA constants (J. Phys. Chem. Ref. Data 50, 033,105 (2021)), while the differences are very small, TIPS2024 provides a consistent set of partition sums for all molecules/isotopologues on HITRAN2024. In total TIPS2024 provides data for 196 isotopologues of 62 molecules. The calculations range from T = 1 K to Tmax, where the maximum temperature is determined based on the available energy states for a particular isotopologue that ensure convergence of Q(T).
| Type: | Article |
|---|---|
| Title: | Partition sums for molecules and their isotopologues for HITRAN2024 |
| DOI: | 10.1016/j.jqsrt.2025.109568 |
| Publisher version: | https://doi.org/10.1016/j.jqsrt.2025.109568 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Total internal partition sums, HITRAN2024, FORTRAN and python codes |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10212203 |
Archive Staff Only
 |
View Item |
