Ab Initio Molecular Dynamics Simulation Study on the Stereo Reactions between Atomic Oxygen Anion and Methane

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...

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Sonraí bibleagrafaíochta
Príomhchruthaitheoirí: Weihua Wang, Wenling Feng, Wenliang Wang, Ping Li
Formáid: Alt
Teanga:English
Foilsithe / Cruthaithe: MDPI AG 2018-09-01
Sraith:Molecules
Ábhair:
ion–molecule reaction
Ab initio molecular dynamics simulation
roaming reaction
stereodynamics
Rochtain ar líne:http://www.mdpi.com/1420-3049/23/10/2495

Ar líne

http://www.mdpi.com/1420-3049/23/10/2495

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