A neural network potential energy surface for the F + CH4reaction including multiple channels based on coupled cluster theory

2018 ◽  
Vol 20 (14) ◽  
pp. 9090-9100 ◽  
Author(s):  
Jun Chen ◽  
Xin Xu ◽  
Shu Liu ◽  
Dong H. Zhang
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Coupled Cluster ◽  
Multiple Channels ◽  
Coupled Cluster Theory ◽  
Cluster Theory

We report here a new global and full dimensional potential energy surface (PES) for the F + CH4reaction.

A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O

2017 ◽  
Vol 19 (15) ◽  
pp. 9770-9777 ◽  
Author(s):  
Junxiang Zuo ◽  
Bin Zhao ◽  
Hua Guo ◽  
Daiqian Xie
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Invariant Polynomial ◽  
Coupled Cluster Method ◽  
Polynomial Neural Network ◽  
Explicitly Correlated

A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH2O system is developed by using the permutation invariant polynomial-neural network (PIP-NN) method to fit 15 777 points obtained using an explicitly correlated unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b).

An accurate full-dimensional potential energy surface for the reaction OH + SO → H + SO2

2021 ◽  
Vol 23 (1) ◽  
pp. 487-497
Author(s):  
Jie Qin ◽  
Jun Li
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Network Approach ◽  
Neural Network Approach ◽  
Polynomial Neural Network

An accurate full-dimensional PES for the OH + SO ↔ H + SO2 reaction is developed by the permutation invariant polynomial-neural network approach.

A Multireference Coupled-Cluster Potential Energy Surface of Diazomethane, CH2N2

2005 ◽  
Vol 109 (44) ◽  
pp. 10148-10152 ◽  
Author(s):  
Ioannis S. K. Kerkines ◽  
Petr Čársky ◽  
Aristides Mavridis
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Coupled Cluster

scholarly journals Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method

2016 ◽  
Vol 18 (44) ◽  
pp. 30241-30253 ◽  
Author(s):  
Yuri Alexandre Aoto ◽  
Andreas Köhn
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Excellent Agreement ◽  
Rate Constant ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Title Reaction

A potential energy surface for the title reaction is constructed using a multireference coupled-cluster method, giving rate constant in excellent agreement with experiments.

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