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A spectroscopic model for the low-lying electronic states of NO

Qu, Q; Cooper, B; Yurchenko, SN; Tennyson, J; (2021) A spectroscopic model for the low-lying electronic states of NO. The Journal of Chemical Physics , 154 (7) , Article 074112. 10.1063/5.0038527. Green open access

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Abstract

The rovibronic structure of A2Σ+, B2Π, and C2Π states of nitric oxide (NO) is studied with the aim of producing comprehensive line lists for its near ultraviolet spectrum. Empirical energy levels for the three electronic states are determined using a combination of the empirical measured active rotation–vibration energy level (MARVEL) procedure and ab initio calculations, and the available experimental data are critically evaluated. Ab initio methods that deal simultaneously with the Rydberg-like A2Σ+ and C2Π and the valence B2Π state are tested. Methods of modeling the sharp avoided crossing between the B2Π and C2Π states are tested. A rovibronic Hamiltonian matrix is constructed using the variational nuclear motion program Duo whose eigenvalues are fitted to the MARVEL. The matrix also includes coupling terms obtained from the refinement of the ab initio potential energy and spin–orbit coupling curves. Calculated and observed energy levels agree well with each other, validating the applicability of our method and providing a useful model for this open shell system.

Type: Article
Title: A spectroscopic model for the low-lying electronic states of NO
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/5.0038527
Publisher version: https://doi.org/10.1063/5.0038527
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.
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/10122738
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