Ring polymer molecular dynamics fast computation of rate coefficients on accurate potential energy surfaces in local configuration space: Application to the abstraction of hydrogen from methane

2016 ◽  
Vol 144 (15) ◽  
pp. 154312 ◽  
Author(s):  
Qingyong Meng ◽  
Jun Chen ◽  
Dong H. Zhang
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Configuration Space ◽  
Potential Energy Surfaces ◽  
Rate Coefficients ◽  
Space Application ◽  
Fast Computation ◽  
Local Configuration ◽  
Ring Polymer ◽  
Energy Surfaces

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

2021 ◽  
Vol 23 (9) ◽  
pp. 5236-5243
Author(s):  
Ying Hu ◽  
Chao Xu ◽  
Linfeng Ye ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamics Simulation ◽  
Surface Hopping ◽  
Nonadiabatic Molecular Dynamics ◽  
Energy Surfaces

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S1(ππ*) excitation.

Nonadiabatic coupling in the Li2-Li2+ system

1985 ◽  
Vol 50 (5) ◽  
pp. 1010-1021
Author(s):  
Jan Vojtík ◽  
Alena Krtková ◽  
Rudolf Polák
Keyword(s):  
Potential Energy ◽  
Configuration Space ◽  
Potential Energy Surfaces ◽  
Nonadiabatic Coupling ◽  
Nonadiabatic Effects ◽  
Basic Characteristics ◽  
Chemical Conditions ◽  
Energy Surfaces

Nonadiabatic coupling between the lowest two doublet potential energy surfaces of the Li2-Li2+ system is calculated using the semiempirical VB technique of diatomics-in-molecules (DIM). Location of nonadiabatic region in the configuration space and basic characteristics of the system in nonadiabatic and asymptotic regions are used to discuss the influence of the nonadiabatic effects on the behaviour of the Li2-Li2+ system under chemical conditions.

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.

Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space

2009 ◽  
Vol 130 (14) ◽  
pp. 144107 ◽  
Author(s):  
Richard Dawes ◽  
Alessio Passalacqua ◽  
Albert F. Wagner ◽  
Thomas D. Sewell ◽  
Michael Minkoff ◽  
...  
Keyword(s):  
Potential Energy ◽  
Least Squares ◽  
Configuration Space ◽  
Potential Energy Surfaces ◽  
Moving Least Squares ◽  
Classical Trajectories ◽  
Energy Surfaces

Neural networks to approach potential energy surfaces: Application to a molecular dynamics simulation

2007 ◽  
Vol 107 (11) ◽  
pp. 2120-2132 ◽  
Author(s):  
Diogo A. R. S. Latino ◽  
Filomena F. M. Freitas ◽  
João Aires-De-Sousa ◽  
Fernando M. S. Silva Fernandes
Keyword(s):  
Neural Networks ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamics Simulation ◽  
Energy Surfaces
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