Potential energy surfaces for studying the reactions and molecular dynamics of small polyatomic molecules

2007 ◽  
pp. 200-222 ◽  
Author(s):  
J. N. Murrell
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Polyatomic Molecules ◽  
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.

Multiperturbation approach to potential energy surfaces for polyatomic molecules

1995 ◽  
Vol 102 (12) ◽  
pp. 4919-4930 ◽  
Author(s):  
Donald H. Galvan ◽  
Moh’d Abu‐Jafar ◽  
Frank C. Sanders
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Polyatomic Molecules ◽  
Energy Surfaces
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