2023
DOI: 10.1021/acs.jpca.2c07584
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Activation of Methane by Zr+: A Deep-Dive into the Potential Surface via Pressure- and Temperature-Dependent Kinetics with Statistical Modeling

Abstract: The kinetics of Zr+ + CH4 are measured using a selected-ion flow tube apparatus over the temperature range 300–600 K and the pressure range 0.25–0.60 Torr. Measured rate constants are small, never exceeding 5% of the Langevin capture value. Both collisionally stabilized ZrCH4 + and bimolecular ZrCH2 + products are observed. A stochastic statistical modeling of the calculated reaction coordinate is used to fit the experimental results. The modeling indicates that an intersystem crossing from the entrance well, … Show more

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