Stereodynamical control of product branching in multi-channel barrierless hydrogen abstraction of CH₃OH by F.

ABSTRACT: Hydrogen abstraction from methanol (CH₃OH) by F atoms presents an ideal proving ground to investigate dynamics of multi-channel reactions, because two types of hydrogen can be abstracted from the methanol molecule leading to the HF + CH₃O and HF + CH₂OH products. Using the quasi-classical trajectory approach on a globally accurate potential energy surface based on high-level ab initio calculations, this work reports a comprehensive dynamical investigation of this multi-channel reaction, yielding measurable attributes including integral and differential cross sections, as well as branching ratios. It is shown that while complex-forming and direct mechanisms coexist at low collision energies, these barrierless reaction channels are dominated at high en

SUBMITTER: Lu D 

PROVIDER: S-EPMC6836967 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature