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.

Accurate characterization of the lowest triplet potential energy surface of SO2 with a coupled cluster method

2019 ◽  
Vol 150 (14) ◽  
pp. 144303
Author(s):  
Praveen Kumar ◽  
Jacek Kłos ◽  
Bill Poirier ◽  
Millard H. Alexander ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method

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).

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

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

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