Owens, A;
Clark, VHJ;
Mitrushchenkov, A;
Yurchenko, SN;
Tennyson, J;
(2021)
Theoretical rovibronic spectroscopy of the calcium monohydroxide radical (CaOH).
The Journal of Chemical Physics
, 154
(23)
, Article 234302. 10.1063/5.0052958.
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Abstract
The rovibronic (rotation–vibration–electronic) spectrum of the calcium monohydroxide radical (CaOH) is of interest to studies of exoplanet atmospheres and ultracold molecules. Here, we theoretically investigate the [Math Processing Error]–[Math Processing Error] band system of CaOH using high-level ab initio theory and variational nuclear motion calculations. New potential energy surfaces (PESs) are constructed for the [Math Processing Error] and [Math Processing Error] electronic states along with [Math Processing Error]–[Math Processing Error] transition dipole moment surfaces (DMSs). For the ground [Math Processing Error] state, a published high-level ab initio PES is empirically refined to all available experimental rovibrational energy levels up to J = 15.5, reproducing the observed term values with a root-mean-square error of 0.06 cm−1. Large-scale multireference configuration interaction calculations using quintuple-zeta quality basis sets are employed to generate the [Math Processing Error] state PESs and [Math Processing Error]–[Math Processing Error] DMSs. Variational calculations consider both Renner–Teller and spin–orbit coupling effects, which are essential for a correct description of the spectrum of CaOH. Computed rovibronic energy levels of the [Math Processing Error] state, line list calculations up to J = 125.5, and an analysis of Renner–Teller splittings in the ν2 bending mode of CaOH are discussed.
| Type: | Article |
|---|---|
| Title: | Theoretical rovibronic spectroscopy of the calcium monohydroxide radical (CaOH) |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/5.0052958 |
| Publisher version: | https://doi.org/10.1063/5.0052958 |
| 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/10130105 |
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