Relative rate study of the kinetic isotope effect in the 13CH3D + Cl reaction
Research output: Contribution to journal › Journal article › Research › peer-review
The 13CH3D/12CH4kinetic isotope effect, α13CH3D, of CH4 + Cl is determined for the first time, using the relative rate technique and Fourier transform infrared (FTIR) spectroscopy. α13CH3D is found to be 1.60 ± 0.04. In addition, a quantum chemistry/transition state theory model with tunneling correction is constructed and the primary cause for α13CH3D is found to be the substantially reduced reactivity of the D atom, which, in turn, can be explained by a significant increase in the reaction barrier due to changes in the vibrational zero point energy and to a lesser extent tunneling.
Original language | English |
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Journal | Chemical Physics Letters |
Volume | 605-606 |
Pages (from-to) | 152-157 |
Number of pages | 6 |
ISSN | 0009-2614 |
DOIs | |
Publication status | Published - 2014 |
ID: 128738965