Spin–orbit corrected potential energy surface features for the I (2P3/2) + H2O → HI + OH forward and reverse reactions

2014 ◽  
Vol 16 (6) ◽  
pp. 2641 ◽  
Author(s):  
Yanjun Hao ◽  
Jiande Gu ◽  
Yundong Guo ◽  
Meiling Zhang ◽  
Yaoming Xie ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Spin Orbit ◽  
Surface Features

scholarly journals Probing the location of the unpaired electron in spin–orbit changing collisions of NO with Ar

2020 ◽  
Vol 22 (39) ◽  
pp. 22289-22301
Author(s):  
Cornelia G. Heid ◽  
Imogen P. Bentham ◽  
Victoria Walpole ◽  
Razvan Gheorghe ◽  
Pablo G. Jambrina ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Unpaired Electron ◽  
Energy Surface ◽  
Spin Orbit ◽  
Selective Sampling

The ability to orient NO molecules prior to collision with Ar atoms allows selective sampling of different potential energy surface regions and elucidation of the associated collision pathways.

scholarly journals Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects

RSC Advances ◽  
2018 ◽  
Vol 8 (1) ◽  
pp. 145-152 ◽  
Author(s):  
Walter A. Rabanal-León ◽  
William Tiznado ◽  
Edison Osorio ◽  
Franklin Ferraro
Keyword(s):  
Genetic Algorithm ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Crucial Role ◽  
Energy Surface ◽  
Relativistic Effects ◽  
Spin Orbit ◽  
Adequate Treatment ◽  
Structural Assignment

Theoretical inclusion of relativistic effects (scalar and spin–orbit) play a crucial role to assure an adequate structural assignment on lead clusters.

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.

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