Full Spectroscopic Model And Trihybrid Experimental-perturbative-variational line list for NH (Imidogen)

Imidogen (NH) is a reactive molecule whose presence in astrochemical environments is of interest due to its role in the formation of nitrogen-containing molecules and as a potential probe of nitrogen abundance. Spectroscopic NH monitoring is useful for Earth-based combustion and photolysis processes of ammonia and other nitrogen-containing species. NH is also relevant to ultracold molecular physics and plasma studies.

To enable these diverse applications, high-quality molecular spectroscopic data is required. Here, a new line list with significant advantages over existing data is presented. Most notably, this line list models isotopologue spectroscopy and forbidden transitions (important for NH visible absorption), alongside some overall improvements to accuracy and completeness. This approach takes advantage of existing experimental data (from a previous MARVEL compilation) and perturbative line lists together with new MRCI ab initio electronic data. These are used to produce a novel variational spectroscopic model and trihybrid line list for the main ¹⁴N₁H isotopologue, as well as isotopologue-extrapolated hybrid line lists for the ¹⁴N²H, ¹⁵N¹H and ¹⁵N²H isotopologues.

The new ¹⁴N¹H ExoMol-style trihybrid line list, kNigHt, comprises 4,076 energy levels (1,078 experimental) and 327,014 transitions up to 47,500 cm−1 (211 nm) between five low-lying electronic states (X 3Σ −, a 1∆, b 1Σ +, A 3Π and c 1Π). For most anticipated applications aside from far-IR studies, this line list will be of sufficient quality; any improvements should focus on the b 1Σ + energies, and the a 1∆ – A 3Π and b 1Σ + – A 3Π spin-orbit couplings.

Armando N. Perri, Laura K. McKemmish

Comments: 12 pages, 8 figures, 9 tables, accepted. arXiv admin note: substantial text overlap with arXiv:2308.03922
Subjects: Earth and Planetary Astrophysics (astro-ph.EP); Solar and Stellar Astrophysics (astro-ph.SR); Atomic Physics (physics.atom-ph)
Cite as: arXiv:2405.14065 [astro-ph.EP] (or arXiv:2405.14065v1 [astro-ph.EP] for this version)
Journal reference: MNRAS 2024
Submission history
From: Laura McKemmish K
[v1] Wed, 22 May 2024 23:38:05 UTC (1,170 KB)
https://arxiv.org/abs/2405.14065
Astrobiology, Astrochemistry