Velocity map images from surface-hopping; reactive scattering of OH (2Σ+) + H2 (1Σ+g)

Christopher Robertson; Martin J. Paterson

doi:10.1039/D2CC03368B

Velocity map images from surface-hopping; reactive scattering of OH (²Σ⁺) + H₂ (¹Σ⁺_g)

Christopher Robertson, Martin J. Paterson

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Abstract

We study OH(Σ) + H₂ → H₂O(X) + H reactive scattering using two potential energy models found in the literature. We analyze the quenching channels and generate velocity map images (VMI) by simulating quantum-classical trajectories of the quenched products. The initial conditions attempt to simulate supersonic jet, molecular beam scattering experiments which we compare against. The simulated results are able to elucidate the mechanisms behind some of these experimental observations.

Original language	English
Pages (from-to)	9092-9095
Number of pages	4
Journal	Chemical Communications
Volume	58
Issue number	65
Early online date	21 Jul 2022
DOIs	https://doi.org/10.1039/D2CC03368B
Publication status	Published - 21 Aug 2022

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abstract = "We study OH(Σ) + H2 → H2O(X) + H reactive scattering using two potential energy models found in the literature. We analyze the quenching channels and generate velocity map images (VMI) by simulating quantum-classical trajectories of the quenched products. The initial conditions attempt to simulate supersonic jet, molecular beam scattering experiments which we compare against. The simulated results are able to elucidate the mechanisms behind some of these experimental observations. ",

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Velocity map images from surface-hopping; reactive scattering of OH (²Σ⁺) + H₂ (¹Σ⁺_g)

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