Ab Initio Study of the Triple-Proton-Transfer Reactions of Ground and Excited States of 7-Hydroxyquinoline in Methanol Solution

1998 ◽  
Vol 120 (30) ◽  
pp. 7568-7576 ◽  
Author(s):  
Wei-Hai Fang
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Excited States ◽  
Methanol Solution ◽  
Transfer Reactions ◽  
Ab Initio Study ◽  
Proton Transfer Reactions

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.

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