Ab Initio Potential Energy Surface and Vibration–Rotation Energy Levels of Aluminum Monohydroxide

[Image: see text] The potential energy surface and vibration–rotation energy levels of aluminum monohydroxide in the X̃(1)A′ electronic state have been determined from ab initio calculations. The equilibrium configuration of the AlOH molecule was found to be bent, although with a wide AlOH angle of...

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Autor principal: Koput, Jacek
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10591505/
https://www.ncbi.nlm.nih.gov/pubmed/37793006
http://dx.doi.org/10.1021/acs.jpca.3c05635
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author Koput, Jacek
author_facet Koput, Jacek
author_sort Koput, Jacek
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description [Image: see text] The potential energy surface and vibration–rotation energy levels of aluminum monohydroxide in the X̃(1)A′ electronic state have been determined from ab initio calculations. The equilibrium configuration of the AlOH molecule was found to be bent, although with a wide AlOH angle of 163° and a small barrier to linearity of just 4 cm(–1). The AlOH molecule was definitely confirmed to be quasilinear. The predicted spectroscopic constants of the AlOH, AlOD, (26)AlOH, and Al(18)OH isotopologues can be useful in a future analysis of high-resolution vibration–rotation spectra of these species.
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spelling pubmed-105915052023-10-24 Ab Initio Potential Energy Surface and Vibration–Rotation Energy Levels of Aluminum Monohydroxide Koput, Jacek J Phys Chem A [Image: see text] The potential energy surface and vibration–rotation energy levels of aluminum monohydroxide in the X̃(1)A′ electronic state have been determined from ab initio calculations. The equilibrium configuration of the AlOH molecule was found to be bent, although with a wide AlOH angle of 163° and a small barrier to linearity of just 4 cm(–1). The AlOH molecule was definitely confirmed to be quasilinear. The predicted spectroscopic constants of the AlOH, AlOD, (26)AlOH, and Al(18)OH isotopologues can be useful in a future analysis of high-resolution vibration–rotation spectra of these species. American Chemical Society 2023-10-04 /pmc/articles/PMC10591505/ /pubmed/37793006 http://dx.doi.org/10.1021/acs.jpca.3c05635 Text en © 2023 The Author. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Koput, Jacek
Ab Initio Potential Energy Surface and Vibration–Rotation Energy Levels of Aluminum Monohydroxide
title Ab Initio Potential Energy Surface and Vibration–Rotation Energy Levels of Aluminum Monohydroxide
title_full Ab Initio Potential Energy Surface and Vibration–Rotation Energy Levels of Aluminum Monohydroxide
title_fullStr Ab Initio Potential Energy Surface and Vibration–Rotation Energy Levels of Aluminum Monohydroxide
title_full_unstemmed Ab Initio Potential Energy Surface and Vibration–Rotation Energy Levels of Aluminum Monohydroxide
title_short Ab Initio Potential Energy Surface and Vibration–Rotation Energy Levels of Aluminum Monohydroxide
title_sort ab initio potential energy surface and vibration–rotation energy levels of aluminum monohydroxide
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10591505/
https://www.ncbi.nlm.nih.gov/pubmed/37793006
http://dx.doi.org/10.1021/acs.jpca.3c05635
work_keys_str_mv AT koputjacek abinitiopotentialenergysurfaceandvibrationrotationenergylevelsofaluminummonohydroxide

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