A highly accurate full-dimensional ab initio potential surface for the rearrangement of methylhydroxycarbene (H₃C–C–OH)

Heng-Ding Wang,Yan-Lin Fu,Bina Fu,Wei Fang,Dong H. Zhang

Physical chemistry chemical physics : PCCP（2023）

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摘要

A highly accurate full-dimensional machine learning global potential energy surface for the rearrangement of methylhydroxycarbene (MHC, H3C–C–OH) was constructed, and the decay rate of MHC was evaluated with instanton rate theory based on this PES.

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methylhydroxycarbene,rearrangement,potential surface,full-dimensional

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A highly accurate full-dimensional ab initio potential surface for the rearrangement of methylhydroxycarbene (H3C–C–OH)

A highly accurate full-dimensional ab initio potential surface for the rearrangement of methylhydroxycarbene (H₃C–C–OH)