| Autre titre | Exploring the next step in micro-solvation of CO in water: infrared spectra and structural calculations of (H2O)4–CO and (D2O)4–CO |
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| Téléchargement | - Voir la version finale : Exploring the next step in micro-solvation of CO in water: infrared spectra and structural calculations of (H₂O)₄–CO and (D₂O)₄–CO (PDF, 2.0 Mio)
- Voir les données supplémentaires : Exploring the next step in micro-solvation of CO in water: infrared spectra and structural calculations of (H₂O)₄–CO and (D₂O)₄–CO (PDF, 453 Kio)
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| DOI | Trouver le DOI : https://doi.org/10.1063/5.0038188 |
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| Auteur | Rechercher : Barclay, A. J.; Rechercher : Pietropolli Charmet, A.Identifiant ORCID : https://orcid.org/0000-0002-1490-5754; Rechercher : McKellar, A. R. W.1Identifiant ORCID : https://orcid.org/0000-0001-5409-2690; Rechercher : Moazzen-Ahmadi, N.Identifiant ORCID : https://orcid.org/0000-0001-8307-3480 |
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| Affiliation | - Conseil national de recherches Canada. Technologies de sécurité et de rupture
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| Format | Texte, Article |
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| Sujet | rotational spectra; isomerism; chemical bonding; atomic and molecular clusters; rotational-vibrational spectroscopy; deuterium; ab-initio methods; potential energy surfaces; infrared spectroscopy; carbon monoxide |
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| Résumé | We extend studies of micro-solvation of carbon monoxide by a combination of high-resolution IR spectroscopy and ab initio calculations. Spectra of the (H₂O)₄–CO and (D₂O)₄–CO pentamers are observed in the C–O stretch fundamental region (≈2150 cm⁻¹). The H₂O containing spectrum is broadened by predissociation, but that of D₂O is sharp, enabling detailed analysis that gives a precise band origin and rotational parameters. Ab initio calculations are employed to confirm the assignment to (water)₄–CO and to determine the structure in which the geometry of the (water)₄ fragment is a cyclic ring very similar to the isolated water tetramer. The CO fragment is located “above” the ring plane, with a partial hydrogen bond between the C atom and one of the “free” protons (deuterons) of the water tetramer. Together with the previous results on D₂O–CO, (D₂O)₂–CO, and (D₂O)₃–CO, this represents a probe of the four initial steps in the solvation of carbon monoxide at a high resolution. |
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| Date de publication | 2021-01-28 |
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| Maison d’édition | AIP |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | b7af57b4-36fd-4dcc-88d0-182ad792aae9 |
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| Enregistrement créé | 2021-06-30 |
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| Enregistrement modifié | 2021-07-05 |
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