scholarly journals Dissociative Chemisorption of O2 on Al(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface

2018 ◽  
Vol 9 (12) ◽  
pp. 3271-3277 ◽  
Author(s):  
Rongrong Yin ◽  
Yaolong Zhang ◽  
Florian Libisch ◽  
Emily A. Carter ◽  
Hua Guo ◽  
...  
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Dissociative Chemisorption

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.

scholarly journals Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface

2017 ◽  
Vol 19 (45) ◽  
pp. 30540-30550 ◽  
Author(s):  
Xueyao Zhou ◽  
Francesco Nattino ◽  
Yaolong Zhang ◽  
Jun Chen ◽  
Geert-Jan Kroes ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Dissociative Chemisorption

A new chemically accurate potential energy surface for the dissociative chemisorption of methane on the rigid Ni(111) surface.

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.

Dynamics of carbon monoxide dissociation on Co(112̄0)

2017 ◽  
Vol 19 (20) ◽  
pp. 12826-12837 ◽  
Author(s):  
Xixi Hu ◽  
Yipeng Zhou ◽  
Bin Jiang ◽  
Hua Guo ◽  
Daiqian Xie
Keyword(s):  
Carbon Monoxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Dissociative Chemisorption ◽  
Trajectory Method

The dissociative chemisorption dynamics of CO on rigid Co(112̄0) is investigated using a quasi-classical trajectory method on a new global six-dimensional potential energy surface.

The Filterization Method to Calculate Eigenstates

1997 ◽  
Vol 11 (03) ◽  
pp. 295-302
Author(s):  
Fahrettin Gögtas ◽  
A. Kadir Yildiz ◽  
Gabriel G. Balint-Kurti
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Grid Method ◽  
Hamiltonian Operator ◽  
Bound State ◽  
Wave Functions ◽  
Continuum State ◽  
Triatomic Molecules

We have proposed a new method to calculate low lying eigenstates of Hamiltonian operator for triatomic molecules. The method is a grid method based on continuously pumping flux onto the potential energy surface and gives the wave function overlapping with prechosen energy of interest. This energy may correspond to a bound state, a resonance or a continuum state. We have calculated several low lying bound state energies and corresponding bound state wave functions for HOCl with HO bond fixed at its equilibrium value.

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