Semenov, Mikhail;
(2025)
Theoretical studies of diatomic molecules: line lists for Phosphorous Mononitride, Silicon Mononitride and Aluminium Monohydride.
Doctoral thesis (Ph.D), UCL (University College London).
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Abstract
In this thesis, theoretical methods for the calculation of line lists for diatomic molecules are discussed, specifically focusing on Phosphorous Mononitride (PN), Silicon Mononitride (SiN), and Aluminium Monohydride (AlH). The research is positioned within the broader framework of the ExoMol project, which aims to provide extensive and accurate molecular data for astrophysical applications. The ExoMol procedures and computational techniques employed to generate the line lists for diatomic molecules are laid out in detail within this thesis. These methods include advanced quantum mechanical calculations, such as the multi-reference configuration interaction electronic structure calculations, variational nuclear motion calculation and spectroscopic network construction, alongside modern computational tools like MolPro, MARVEL, PGOPHER, ExoCross and Duo. The thesis also discusses the integration of experimental data to refine and validate the theoretical models, ensuring their accuracy and reliability. For each molecule, we present a comprehensive spectroscopic model that includes rotational, vibrational, and electronic transitions. The line lists generated for PN, SiN, and AlH cover a wide range of temperatures and conditions relevant to astrophysical environments. These models have been rigorously tested against available experimental data, demonstrating significant improvements in both accuracy and scope compared to previous studies. These results have important implications for analysing the atmospheres of exoplanets, stellar atmospheres, and broader atmospheric, industrial, and spectroscopic applications. The new line lists facilitate the identification and analysis of these molecules in various astronomical contexts, such as stellar atmospheres, interstellar clouds, and exoplanetary atmospheres. Additionally, the methodologies outlined here can act as a guide for developing line lists of other diatomic molecules. Overall, this thesis provides valuable contributions to the field of molecular spectroscopy, offering robust and validated tools for the study of diatomic molecules in space. The findings lay a solid foundation for future research and applications, enhancing our understanding of the chemical processes occurring in the universe.
| Type: | Thesis (Doctoral) |
|---|---|
| Qualification: | Ph.D |
| Title: | Theoretical studies of diatomic molecules: line lists for Phosphorous Mononitride, Silicon Mononitride and Aluminium Monohydride |
| Open access status: | An open access version is available from UCL Discovery |
| Language: | English |
| Additional information: | Copyright © The Author 2025. Original content in this thesis is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) Licence (https://creativecommons.org/licenses/by-nc/4.0/). Any third-party copyright material present remains the property of its respective owner(s) and is licensed under its existing terms. Access may initially be restricted at the author’s request. |
| 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/10204259 |
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