Ring-Polymer Molecular Dynamics Calculations of Thermal Rate Coefficients and Branching Ratios for the Interstellar H3+ + CO → H2 + HCO+/HOC+ Reaction and Its Deuterated Analogue

2021 ◽  
Author(s):  
Kohei Saito ◽  
Yu Hashimoto ◽  
Toshiyuki Takayanagi
Keyword(s):  
Molecular Dynamics ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Molecular Dynamics Calculations ◽  
Deuterated Analogue ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

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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