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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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2021
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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. |
format | Online Article Text |
id | pubmed-8450909 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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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