Double proton transfer reactions at the transition from a concerted to a stepwise mechanism: a comparative ab initio study

2005 ◽  
Vol 7 (3) ◽  
pp. 493 ◽  
Author(s):  
Stefan Schweiger ◽  
Bernd Hartke ◽  
Guntram Rauhut
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Transfer Reactions ◽  
Ab Initio Study ◽  
Stepwise Mechanism ◽  
Double Proton Transfer ◽  
Proton Transfer Reactions

On photoinduced double-proton transfer reactions: the photophysics of the 9H-imidazo[1,2-a]benzimidazole dimer

2004 ◽  
Vol 305 (1-3) ◽  
pp. 175-185 ◽  
Author(s):  
J. Catalán ◽  
J.L.G. de Paz ◽  
J.C. del Valle ◽  
R.M. Claramunt ◽  
Th. Mas
Keyword(s):  
Proton Transfer ◽  
Transfer Reactions ◽  
Double Proton Transfer ◽  
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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