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Hyperfine-Resolved Near-Infrared Spectra of H(2)(17)O

[Image: see text] Huge efforts have recently been taken in the derivation of accurate compilations of rovibrational energies of water, one of the most important reference systems in spectroscopy. Such precision is desirable for all water isotopologues, although their investigation is challenged by h...

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Autores principales: Melosso, Mattia, Diouf, Meissa L., Bizzocchi, Luca, Harding, Michael E., Cozijn, Frank M. J., Puzzarini, Cristina, Ubachs, Wim
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8450909/
https://www.ncbi.nlm.nih.gov/pubmed/34472861
http://dx.doi.org/10.1021/acs.jpca.1c05681
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author Melosso, Mattia
Diouf, Meissa L.
Bizzocchi, Luca
Harding, Michael E.
Cozijn, Frank M. J.
Puzzarini, Cristina
Ubachs, Wim
author_facet Melosso, Mattia
Diouf, Meissa L.
Bizzocchi, Luca
Harding, Michael E.
Cozijn, Frank M. J.
Puzzarini, Cristina
Ubachs, Wim
author_sort Melosso, Mattia
collection PubMed
description [Image: see text] Huge efforts have recently been taken in the derivation of accurate compilations of rovibrational energies of water, one of the most important reference systems in spectroscopy. Such precision is desirable for all water isotopologues, although their investigation is challenged by hyperfine effects in their spectra. Frequency-comb locked noise-immune cavity-enhanced optical-heterodyne molecular spectroscopy (NICE-OHMS) allows for achieving high sensitivity, resolution, and accuracy. This technique has been employed to resolve the subtle hyperfine splittings of rovibrational transitions of H(2)(17)O in the near-infrared region. Simulation and interpretation of the H(2)(17)O saturation spectra have been supported by coupled-cluster calculations performed with large basis sets and accounting for high-level corrections. Experimental (17)O hyperfine parameters are found in excellent agreement with the corresponding computed values. The need of including small hyperfine effects in the analysis of H(2)(17)O spectra has been demonstrated together with the ability of the computational strategy employed for providing quantitative predictions of the corresponding parameters.
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spelling pubmed-84509092021-09-21 Hyperfine-Resolved Near-Infrared Spectra of H(2)(17)O Melosso, Mattia Diouf, Meissa L. Bizzocchi, Luca Harding, Michael E. Cozijn, Frank M. J. Puzzarini, Cristina Ubachs, Wim J Phys Chem A [Image: see text] Huge efforts have recently been taken in the derivation of accurate compilations of rovibrational energies of water, one of the most important reference systems in spectroscopy. Such precision is desirable for all water isotopologues, although their investigation is challenged by hyperfine effects in their spectra. Frequency-comb locked noise-immune cavity-enhanced optical-heterodyne molecular spectroscopy (NICE-OHMS) allows for achieving high sensitivity, resolution, and accuracy. This technique has been employed to resolve the subtle hyperfine splittings of rovibrational transitions of H(2)(17)O in the near-infrared region. Simulation and interpretation of the H(2)(17)O saturation spectra have been supported by coupled-cluster calculations performed with large basis sets and accounting for high-level corrections. Experimental (17)O hyperfine parameters are found in excellent agreement with the corresponding computed values. The need of including small hyperfine effects in the analysis of H(2)(17)O spectra has been demonstrated together with the ability of the computational strategy employed for providing quantitative predictions of the corresponding parameters. American Chemical Society 2021-09-02 2021-09-16 /pmc/articles/PMC8450909/ /pubmed/34472861 http://dx.doi.org/10.1021/acs.jpca.1c05681 Text en © 2021 The Authors. 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 Melosso, Mattia
Diouf, Meissa L.
Bizzocchi, Luca
Harding, Michael E.
Cozijn, Frank M. J.
Puzzarini, Cristina
Ubachs, Wim
Hyperfine-Resolved Near-Infrared Spectra of H(2)(17)O
title Hyperfine-Resolved Near-Infrared Spectra of H(2)(17)O
title_full Hyperfine-Resolved Near-Infrared Spectra of H(2)(17)O
title_fullStr Hyperfine-Resolved Near-Infrared Spectra of H(2)(17)O
title_full_unstemmed Hyperfine-Resolved Near-Infrared Spectra of H(2)(17)O
title_short Hyperfine-Resolved Near-Infrared Spectra of H(2)(17)O
title_sort hyperfine-resolved near-infrared spectra of h(2)(17)o
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8450909/
https://www.ncbi.nlm.nih.gov/pubmed/34472861
http://dx.doi.org/10.1021/acs.jpca.1c05681
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