A combined experimental−theoretical study is performed to advance our understanding of the dynamics of the prototypical tetra-atom, complex-forming reaction OH + CO → H + CO 2, which is also of great practical relevance in combustion, Earth’s atmosphere, and, potentially, Mars’s atmosphere and interstellar chemistry. New crossed molecular beam experiments with mass spectrometric detection are analyzed together with the results from previous experiments and compared with quasi-classical trajectory (QCT) calculations on a new, fulldimensional potential energy surface (PES). Comparisons between experiment and theory are carried out both in the center-of-mass and laboratory frames. Good agreement is found between experiment and theory, both for product angular and translational energy distributions, leading to the conclusion that the new PES is the most accurate at present in elucidating the dynamics of this fundamental reaction. Yet, small deviations between experiment and theory remain and are presumably attributable to the QCT treatment of the scattering dynamics.

Combined experimental-theoretical study of the OH + CO → H + CO2 reaction dynamics / Caracciolo, Adriana; Lu, Dandan; Balucani, Nadia; Vanuzzo, Gianmarco; Stranges, Domenico; Wang, Xingan; Li, Jun; Guo, Hua; Casavecchia, Piergiorgio. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - STAMPA. - 9:6(2018), pp. 1229-1236. [10.1021/acs.jpclett.7b03439]

Combined experimental-theoretical study of the OH + CO → H + CO2 reaction dynamics

Domenico Stranges;
2018

Abstract

A combined experimental−theoretical study is performed to advance our understanding of the dynamics of the prototypical tetra-atom, complex-forming reaction OH + CO → H + CO 2, which is also of great practical relevance in combustion, Earth’s atmosphere, and, potentially, Mars’s atmosphere and interstellar chemistry. New crossed molecular beam experiments with mass spectrometric detection are analyzed together with the results from previous experiments and compared with quasi-classical trajectory (QCT) calculations on a new, fulldimensional potential energy surface (PES). Comparisons between experiment and theory are carried out both in the center-of-mass and laboratory frames. Good agreement is found between experiment and theory, both for product angular and translational energy distributions, leading to the conclusion that the new PES is the most accurate at present in elucidating the dynamics of this fundamental reaction. Yet, small deviations between experiment and theory remain and are presumably attributable to the QCT treatment of the scattering dynamics.
reaction dynamics; crossed molecular beams; quasi-classical trajectory calculation
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Combined experimental-theoretical study of the OH + CO → H + CO2 reaction dynamics / Caracciolo, Adriana; Lu, Dandan; Balucani, Nadia; Vanuzzo, Gianmarco; Stranges, Domenico; Wang, Xingan; Li, Jun; Guo, Hua; Casavecchia, Piergiorgio. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - STAMPA. - 9:6(2018), pp. 1229-1236. [10.1021/acs.jpclett.7b03439]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1122819
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