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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC and ACA
2017-11-01
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| Series: | Structural Dynamics |
| Online Access: | http://dx.doi.org/10.1063/1.4996339 |