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 + CO2, which is also of great practical relevance in combustion, Earth atmosphere and, potentially, Mars' 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, full-dimensional 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 + CO2Reaction Dynamics
Caracciolo, Adriana;Balucani, Nadia;Vanuzzo, Gianmarco;Wang, Xingan;Casavecchia, Piergiorgio
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 + CO2, which is also of great practical relevance in combustion, Earth atmosphere and, potentially, Mars' 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, full-dimensional 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
