Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O([superscript 3]P) + CH[subscript 4] → OH + CH[subscript 3] Reaction: Contributions of Quantum Effects
The thermal rate constant of the O([superscript 3]P) + CH[subscript 4] → OH + CH[subscript 3] reaction is investigated with ring polymer molecular dynamics on a full-dimensional potential energy surface. Good agreement with experimental and full-dimensional quantum multiconfiguration time-dependent...
| Main Authors: | , , , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Chemical Society (ACS)
2014
|
| Online Access: | http://hdl.handle.net/1721.1/92367 https://orcid.org/0000-0001-9813-8574 |