Anisotropic dynamical effects on two‐dimensional potential energy surface reactions: Bond breaking electron transfer reactions

1996 ◽  
Vol 104 (2) ◽  
pp. 538-550 ◽  
Author(s):  
O. B. Spirina ◽  
R. I. Cukier
Keyword(s):  
Electron Transfer ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Surface Reactions ◽  
Transfer Reactions ◽  
Bond Breaking ◽  
Two Dimensional ◽  
Electron Transfer Reactions

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

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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