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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 (CH(4)) 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 pathway to produce OC...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6222880/ https://www.ncbi.nlm.nih.gov/pubmed/30274243 http://dx.doi.org/10.3390/molecules23102495 |