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.
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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: | Copyright © 2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
| 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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