Kinetic isotope effects and how to describe them
نویسندگان
چکیده
منابع مشابه
Kinetic isotope effects and how to describe them
We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods describe both the quantization of vibrational modes as well as tunneling and are applied to the ⋅H + H2 and ⋅H + CH4 reactions. The absolute rate constants computed with the semiclassical instanton method both using on-the-fly electronic struc...
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ژورنال
عنوان ژورنال: Structural Dynamics
سال: 2017
ISSN: 2329-7778
DOI: 10.1063/1.4996339