Towards an understanding of the vibrational mode specificity for dissociative chemisorption of CH4 on Ni(111): a 15 dimensional study

2010 ◽  
Vol 12 (27) ◽  
pp. 7654 ◽  
Author(s):  
Krishnamohan G. Prasanna ◽  
Roar A. Olsen ◽  
Álvaro Valdés ◽  
Geert-Jan Kroes
Keyword(s):  
Vibrational Mode ◽  
Dissociative Chemisorption ◽  
Mode Specificity

Vibrational mode-specificity in the dynamics of the Cl + C2H6 → HCl + C2H5 reaction

2021 ◽  
Vol 155 (11) ◽  
pp. 114303
Author(s):  
Dóra Papp ◽  
Jun Li ◽  
Hua Guo ◽  
Gábor Czakó
Keyword(s):  
Vibrational Mode ◽  
Mode Specificity

scholarly journals Probing the origins of vibrational mode specificity in intramolecular dynamics through picosecond time-resolved photoelectron imaging studies

2017 ◽  
Vol 19 (7) ◽  
pp. 5051-5062 ◽  
Author(s):  
Julia A. Davies ◽  
Laura E. Whalley ◽  
Katharine L. Reid
Keyword(s):  
Energy Flow ◽  
Vibrational Mode ◽  
Imaging Studies ◽  
Intramolecular Dynamics ◽  
Photoelectron Imaging ◽  
Time Resolved ◽  
Torsion Vibration ◽  
Vibration Coupling ◽  
Intramolecular Energy Flow ◽  
Mode Specificity

Enhanced torsion-vibration coupling associated with a selected vibrational mode is shown to accelerate intramolecular energy flow in p-fluorotoluene.

An approximate full-dimensional quantum dynamics study of the mode specificity in the dissociative chemisorption of D2O on rigid Cu(111)

2017 ◽  
Vol 19 (19) ◽  
pp. 11960-11967 ◽  
Author(s):  
Tianhui Liu ◽  
Bina Fu ◽  
Dong H. Zhang
Keyword(s):  
Quantum Dynamics ◽  
Reaction Dynamics ◽  
Dissociative Chemisorption ◽  
Mode Specificity

The approximate 9D dissociation probabilities for D2O/Cu(111) are obtained to investigate the influence of mode specificity on reaction dynamics.

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.

Mode specificity of the dissociative chemisorption of HOD on rigid Cu(111): an approximate full-dimensional quantum dynamics study

2016 ◽  
Vol 18 (38) ◽  
pp. 26358-26364 ◽  
Author(s):  
Tianhui Liu ◽  
Zhaojun Zhang ◽  
Jun Chen ◽  
Bina Fu ◽  
Dong H. Zhang
Keyword(s):  
Quantum Dynamics ◽  
Reaction Dynamics ◽  
Dissociative Chemisorption ◽  
Mode Specificity

The approximate 9D dissociation probabilities for HOD/Cu(111) are obtained to investigate the influence of the mode specificity on reaction dynamics.

Trivacancy-oxygen complex in silicon: Local vibrational mode characterization

2009 ◽  
Vol 404 (23-24) ◽  
pp. 4568-4571
Author(s):  
L.I. Murin ◽  
B.G. Svensson ◽  
J.L. Lindström ◽  
V.P. Markevich ◽  
C.A. Londos
Keyword(s):  
Vibrational Mode ◽  
Local Vibrational Mode ◽  
Oxygen Complex
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