New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(3P) + HCl Reaction and Comparison with Quantum Mechanical and Quasiclassical Trajectory Results

2019 ◽  
Vol 123 (37) ◽  
pp. 7920-7931 ◽  
Author(s):  
M. Menéndez ◽  
P. G. Jambrina ◽  
A. Zanchet ◽  
E. Verdasco ◽  
Y. V. Suleimanov ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Stress Test ◽  
Rate Coefficients ◽  
Quantum Mechanical ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

2020 ◽  
Vol 22 (1) ◽  
pp. 344-353 ◽  
Author(s):  
Yang Liu ◽  
Jun Li
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Entrance Channel ◽  
Rate Coefficients ◽  
Spin Orbit ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Thermal rate coefficients for the Cl + CH4/CD4 reactions were studied on a new full-dimensional accurate potential energy surface with the spin–orbit corrections considered in the entrance channel.

A ring polymer molecular dynamics study of the OH + H2(D2) reaction

2017 ◽  
Vol 19 (43) ◽  
pp. 29170-29176 ◽  
Author(s):  
J. F. Castillo ◽  
Y. V. Suleimanov
Keyword(s):  
Molecular Dynamics ◽  
Rate Coefficients ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Using ring polymer molecular dynamics we have calculated the rate coefficients for the OH + H2 reaction.

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