A dynamical ‘‘white spot’’ on the potential energy surface: The close interaction region of the collinear hydrogen transfer reaction F+DBr→FD+Br

1987 ◽  
Vol 87 (2) ◽  
pp. 941-952 ◽  
Author(s):  
P. L. Gertitschke ◽  
P. Kiprof ◽  
J. Manz
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Hydrogen Transfer ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Interaction Region ◽  
White Spot ◽  
Hydrogen Transfer Reaction ◽  
Close Interaction

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.

Reaction force surface for the hydrogen transfer reaction in malonaldehyde: A classical wavefront-based formulation

2018 ◽  
Vol 17 (08) ◽  
pp. 1850051 ◽  
Author(s):  
Bijoy K. Dey ◽  
Shaquille Shaw
Keyword(s):  
Eikonal Equation ◽  
Hydrogen Transfer ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Molecular Level ◽  
Reaction Force ◽  
Model Potential ◽  
Action Functional ◽  
Hydrogen Transfer Reaction ◽  
Hamilton Jacobi Equation

This paper investigates the simulation of a modified Hamilton–Jacobi equation in order to provide a classical wavefront-based formulation of reaction dynamics. Here, the wavefront is interpreted as minimizing a particular action functional. The method is rooted in the geometric optics and an eikonal equation is typically used for describing the light wave propagation. We have introduced a general formulation for reaction force surface (RFS) and a host of several force-based properties, which offer a reinvigorated understanding of the occurrence of a reaction event at molecular level. The calculation is performed on a model potential energy surface representing the hydrogen transfer reaction in malonaldehyde.

Sign in / Sign up

Export Citation Format

Share Document