scholarly journals Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

2021 ◽  
Author(s):  
Shampa Raghunathan
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Transfer Reaction ◽  
Reaction Dynamics ◽  
Proton Transfer Reaction ◽  
Intramolecular Proton Transfer ◽  
Energy Surfaces

A global ab initio potential energy surface and dynamics of the proton-transfer reaction: OH− + D2 → HOD + D−

2020 ◽  
Vol 22 (15) ◽  
pp. 8203-8211 ◽  
Author(s):  
Lulu Li ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Reaction Mechanisms ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Proton Transfer Reaction

The reaction mechanisms of OH− + D2 → HOD + D− were first revealed by theory, based on an accurate full-dimensional PES.

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