Rate coefficients and kinetic isotope effects of the X + CH[subscript 4] → CH[subscript 3] + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
The thermal rate coefficients and kinetic isotope effects have been calculated using ring polymer molecular dynamics (RPMD) for the prototypical reactions between methane and several hydrogen isotopes (H, D, and Mu). The excellent agreement with the theoretical rate coefficients of the H + CH[subscr...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Institute of Physics (AIP)
2014
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| Online Access: | http://hdl.handle.net/1721.1/92370 https://orcid.org/0000-0001-9813-8574 |