Velocity map images from surface-hopping; reactive scattering of OH (2Σ+) + H2 (1Σ+g). Issue 65 (27th July 2022)

• Record Type: Journal Article
• Authors: Robertson, Christopher; Paterson, Martin J.
• Is Part Of: Chemical communications. Volume 58:Issue 65(2022)
• Page Start: 9092
• Page End: 9095
• Publication Date: 2022-07-27
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/d2cc03368b
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : We study OH(Σ) + H2 → H2 O( X ) + H reactive scattering using two potential energy models found in the literature. Abstract : We study OH(Σ) + H2 → H2 O( 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.