Potential energy surface morphology and the variation of dissociative chemisorption probabilities with kinetic energy and angle: N2/W(110)

1988 ◽  
Vol 88 (3) ◽  
pp. 2033-2035 ◽  
Author(s):  
A. Kara ◽  
Andrew E. DePristo
Keyword(s):  
Kinetic Energy ◽  
Surface Morphology ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Dissociative Chemisorption

Photochemistry of van der Waals Complexes and Small Clusters

1996 ◽  
Author(s):  
C. Jouvet ◽  
D. Solgadi
Keyword(s):  
Kinetic Energy ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Internal Energy ◽  
Energy Surface ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Small Subset ◽  
Energy Effect ◽  
Precise Control

In a chemical reaction, the shape of the potential energy surface (PES) dictates the reaction rate and energy disposal in the products. Not only does the dynamics depend crucially upon the features of the surface, but, ultimately one seeks to influence the course of the reaction by preparing selectively certain regions of the surface. For harpooning reactions, the propensity rules for energy disposal in the products (influence of the entrance kinetic energy, effect of the early or late barrier) have been established by Polanyi (1972) and have been used later as guidelines. Here, the surface may easily be modeled in simple terms using long-range electrostatic interaction in the entrance valley. There was, then, need of an experimental method which allows the possibility of observing directly the characteristic regions of this potential energy surface, but also to investigate precisely the surface in other types of reaction. The study of the reactivity of van der Waals complexes is intended to fulfil this purpose. In classical experiments, the surface is obtained by inversion of the experimental data which are differential cross sections and internal energy distribution of the products. This procedure is difficult and not unambiguous. The first step is to determine the correlation between the entrance channel's parameters (kinetic energy, internal energy, angular momentum) and the final states of the products (kinetic energy, internal energy, angular distribution). This requires a precise control of the entrance channel. Therefore, the goal of many experiments is to reduce the initial states to a small subset, and to measure the energy disposal in the products with the greatest accuracy. This was first achieved by controlling the kinetic energy of the reactants in crossed beam experiments. Later, a certain control of the collision geometry was obtained by orienting the molecules or the atomic orbitals in crossed beam experiments or by using prealigned systems in a van der Waals complex: this subject is discussed in Buelow et al. (1986).

scholarly journals Implementing and testing theoretical fission fragment yields in a Hauser-Feshbach statistical decay framework

2018 ◽  
Vol 169 ◽  
pp. 00006 ◽  
Author(s):  
Patrick Jaffke ◽  
Peter Möller ◽  
Ionel Stetcu ◽  
Patrick Talou ◽  
Christelle Schmitt
Keyword(s):  
Kinetic Energy ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Fission Fragment ◽  
Energy Surface ◽  
Prompt Neutron ◽  
Fission Fragments ◽  
Statistical Decay ◽  
Γ Ray ◽  
The Impact

We implement fission fragment yields, calculated using Brownian shape-motion on a macroscopic-microscopic potential energy surface in six dimensions, into the Hauser-Feshbach statistical decay code CGMF. This combination allows us to test the impact of utilizing theoretically-calculated fission fragment yields on the subsequent prompt neutron and γ-ray emission. We draw connections between the fragment yields and the total kinetic energy TKE of the fission fragments and demonstrate that the use of calculated yields can introduce a difference in the 〈TKE〉 and, thus, the prompt neutron multiplicity v, as compared with experimental fragment yields. We deduce the uncertainty on the 〈TKE〉 and v from this procedure and identify possible applications.

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.

Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks

2013 ◽  
Vol 57 (1) ◽  
pp. 147-155 ◽  
Author(s):  
TianHui Liu ◽  
BiNa Fu ◽  
Dong H. Zhang
Keyword(s):  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Dissociative Chemisorption

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.

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
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