7 papers · 1 filter
Energy Flow Shapes the Decomposition Dynamics of a Reactive Atmospheric Intermediate
Mitradip Das, Cangtao Yin, M. Meuwly
The unimolecular dynamics of Criegee intermediates depend strongly on their internal energy, which can differ substantially between nascent atmospheric species and laboratory-prepa…
Charge-partition pathways in strong-field photoionization of carbonyl sulfide monomers and dimers
Chao He, Xinyue Zhang, Cangtao Yin +2
Strong-field photoionization of molecules and molecular clusters gives rise to a rich variety of fragmentation pathways governed by charge localization and redistribution on ultraf…
Reaction Pathway Detection using Machine-Learned Energy Potentials -- Decomposition of Energized CFCHOO
Cangtao Yin, Markus Meuwly
Characterization of the decomposition products of energized Criegee intermediates is essential for assessing their impact on the chemical evolution of the atmosphere. Here, a gener…
Full-Dimensional Reactive Potential Energy Surfaces for OCS CO+S Dissociation: Ground and Excited States
Cangtao Yin, Stefan Willitsch, Markus Meuwly
Full-dimensional reactive potential energy surfaces (PESs) for the OCS cation are constructed to describe S loss in the electronic ground state and seven low-lying electron…
Full Reaction Pathway Dynamics for Atmospheric Decomposition Reactions: The Photodissociation of HCOO
Cangtao Yin, Markus Meuwly
Branching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecul…
Structure and Spectroscopy of Criegee Intermediates in Gas- and Aqueous Environments
Cangtao Yin, Meenu Upadhyay, Markus Meuwly
The dynamics and spectroscopy of the small (HCOO) and large (CHCHOO) Criegee intermediates (CIs) in the gas phase, inside/on water droplets, on amorphous solid water (ASW)…
End-to-End Photodissociation Dynamics of Energized HCOO
Cangtao Yin, Silvan Käser, Meenu Upadhyay +1
The end-to-end dynamics of the smallest energized Criegee intermediate, HCOO, was characterized for vibrational excitation close to and a few kcal/mol above the barrier for hyd…