| Alternative title | 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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| DOI | Resolve DOI: https://doi.org/10.1063/5.0038188 |
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| Author | Search for: Barclay, A. J.; Search for: Pietropolli Charmet, A.ORCID identifier: https://orcid.org/0000-0002-1490-5754; Search for: McKellar, A. R. W.1ORCID identifier: https://orcid.org/0000-0001-5409-2690; Search for: Moazzen-Ahmadi, N.ORCID identifier: https://orcid.org/0000-0001-8307-3480 |
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| Affiliation | - National Research Council of Canada. Security and Disruptive Technologies
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| Format | Text, Article |
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| Subject | 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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| Abstract | 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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| Publication date | 2021-01-28 |
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| Publisher | AIP |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | b7af57b4-36fd-4dcc-88d0-182ad792aae9 |
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| Record created | 2021-06-30 |
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| Record modified | 2021-07-05 |
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