Ab Initio Molecular Dynamics Simulation Study on the Stereo Reactions between Atomic Oxygen Anion and Methane
Ion–molecule reaction between atomic oxygen anion (O−) and methane (CH4) has been systematically investigated employing the on-the-fly ab initio molecular dynamics simulations. Besides the major H-abstraction process as the exothermic reaction studied widely, an endothermic pathw...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2018-09-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1420-3049/23/10/2495 |