Exploring the next step in micro-solvation of CO in water: Infrared spectra and structural calculations of (H2O)4- CO and (D2O)4- CO
| Autor: | Barclay, A. J., Charmet, A. Pietropolli, McKellar, A. R. W., Moazzen-Ahmadi, N. |
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| Rok vydání: | 2021 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1063/5.0038188 |
| Popis: | 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 which 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 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 high resolution. Comment: 27 page, 3 figures |
| Databáze: | arXiv |
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