scholarly journals Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics

2020 ◽  
Vol 153 (2) ◽  
pp. 024107 ◽  
Author(s):  
Paul Houston ◽  
Riccardo Conte ◽  
Chen Qu ◽  
Joel M. Bowman
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Invariant Polynomial ◽  
Polynomial Potential ◽  
Tunneling Dynamics ◽  
Energy Surfaces

Calculations of the active mode and energetic barrier to electron attachment to CF3 and comparison with kinetic modeling of experimental results

2016 ◽  
Vol 18 (45) ◽  
pp. 31064-31071 ◽  
Author(s):  
Huixian Han ◽  
Benjamin Alday ◽  
Nicholas S. Shuman ◽  
Justin P. Wiens ◽  
Jürgen Troe ◽  
...  
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Ab Initio ◽  
Kinetic Modeling ◽  
Potential Energy Surfaces ◽  
Electron Attachment ◽  
Invariant Polynomial ◽  
Active Mode ◽  
Polynomial Neural Network ◽  
Energy Surfaces

Six-dimensional potential energy surfaces of both CF3 and CF3− were developed by fitting ∼3000 ab initio points using the permutation invariant polynomial-neural network (PIP-NN) approach.

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