Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface

2013 ◽  
Vol 138 (4) ◽  
pp. 044704 ◽  
Author(s):  
Bin Jiang ◽  
Jun Li ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Dissociative Chemisorption ◽  
Internal Excitation

Six-dimensional quantum dynamics for dissociative chemisorption of H2 and D2 on Ag(111) on a permutation invariant potential energy surface

2014 ◽  
Vol 16 (45) ◽  
pp. 24704-24715 ◽  
Author(s):  
Bin Jiang ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Satisfactory Agreement ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Dissociative Chemisorption ◽  
Invariant Potential

Quantum dynamics on a permutation invariant potential energy surface for H2 dissociation on Ag(111) yield satisfactory agreement with experiment.

Mode specificity for the dissociative chemisorption of H2O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface

2016 ◽  
Vol 18 (12) ◽  
pp. 8537-8544 ◽  
Author(s):  
Tianhui Liu ◽  
Zhaojun Zhang ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Dissociative Chemisorption ◽  
Mode Specificity

The mode-specific dynamics for the dissociative chemisorption of H2O on Cu(111) is first investigated by seven-dimensional quantum dynamics calculations, based on an accurately fitted potential energy surface (PES) recently developed by neural network fitting to DFT energy points.

Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Co(0001) on an accurate global potential energy surface

2015 ◽  
Vol 17 (36) ◽  
pp. 23346-23355 ◽  
Author(s):  
Bin Jiang ◽  
Xixi Hu ◽  
Sen Lin ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Dissociative Chemisorption

Six-dimensional quantum dynamics of hydrogen dissociative chemisorption on Co(0001) is investigated on a DFT based potential energy surface.

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

scholarly journals Anab initiobased full-dimensional potential energy surface for OH + O2⇄ HO3and low-lying vibrational levels of HO3

2019 ◽  
Vol 21 (25) ◽  
pp. 13766-13775 ◽  
Author(s):  
Xixi Hu ◽  
Junxiang Zuo ◽  
Changjian Xie ◽  
Richard Dawes ◽  
Hua Guo ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational Levels ◽  
Vibrational Energy Levels

A full-dimensional potential energy surface for HO3, including the HO + O2dissociation asymptote, is developed and rigorous quantum dynamics calculations based on this PES have been carried out to compute the vibrational energy levels of HO3.

scholarly journals Exact quantum dynamics background of dispersion interactions: case study for CH4·Ar in full (12) dimensions

2020 ◽  
Vol 22 (5) ◽  
pp. 2792-2802
Author(s):  
Gustavo Avila ◽  
Dóra Papp ◽  
Gábor Czakó ◽  
Edit Mátyus
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Van Der Waals ◽  
Dispersion Interactions ◽  
Van Der Waals Complex ◽  
Exact Quantum

A full-dimensional ab initio potential energy surface is developed and utilized in full-dimensional variational vibrational computations for the CH4·Ar van-der-Waals complex.

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