Relative rate study of the kinetic isotope effect in the 13CH3D + Cl reaction
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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.
Originalsprog | Engelsk |
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Tidsskrift | Chemical Physics Letters |
Vol/bind | 605-606 |
Sider (fra-til) | 152-157 |
Antal sider | 6 |
ISSN | 0009-2614 |
DOI | |
Status | Udgivet - 2014 |
ID: 128738965