scholarly journals On the development of a gold-standard potential energy surface for the OH− + CH3I reaction

2020 ◽  
Vol 22 (7) ◽  
pp. 3775-3778 ◽  
Author(s):  
Domonkos A. Tasi ◽  
Tibor Győri ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gold Standard ◽  
Energy Surface ◽  
Transfer Reactions ◽  
Standard Potential ◽  
Proton Transfer Reactions

We develop the first accurate full-dimensional ab initio PES for the OH− + CH3I SN2 and proton-transfer reactions treating the failure of CCSD(T) at certain geometries.

scholarly journals High-level ab initio potential energy surface and dynamics of the F−+ CH3I SN2 and proton-transfer reactions

2017 ◽  
Vol 8 (4) ◽  
pp. 3164-3170 ◽  
Author(s):  
Balázs Olasz ◽  
István Szabó ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Transfer Reactions ◽  
Proton Transfer Reactions ◽  
High Level

The first analyticalab initiopotential energy surface reveals the dynamics and different mechanisms of the F−+ CH3I reaction.

scholarly journals Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology

2010 ◽  
Vol 6 (9) ◽  
pp. 2566-2580 ◽  
Author(s):  
Kim F. Wong ◽  
Jason L. Sonnenberg ◽  
Francesco Paesani ◽  
Takeshi Yamamoto ◽  
Jiří Vaníček ◽  
...  
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Path Integral ◽  
Energy Surface ◽  
Reactive Potential

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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