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 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.

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.

Quantum calculations of the photoelectron spectra of the OH−·NH3 anion: implications for OH + NH3 → H2O + NH2 reaction dynamics

2021 ◽  
Vol 23 (11) ◽  
pp. 6950-6958
Author(s):  
Kohei Saito ◽  
Yutaro Sugiura ◽  
Takaaki Miyazaki ◽  
Yukinobu Takahashi ◽  
Toshiyuki Takayanagi
Keyword(s):  
Quantum Dynamics ◽  
Photoelectron Spectrum ◽  
Reaction Dynamics ◽  
Photoelectron Spectra ◽  
Quantum Calculations ◽  
Anion Complex

Quantum dynamics calculations were performed to analyze the experimentally measured photoelectron spectrum of the OH−·NH3 anion complex.

Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment

2016 ◽  
Vol 144 (16) ◽  
pp. 164706 ◽  
Author(s):  
Bin Jiang ◽  
Hongwei Song ◽  
Minghui Yang ◽  
Hua Guo
Keyword(s):  
Quantum Dynamics ◽  
Dissociative Chemisorption

scholarly journals Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of (v=0,j=0)H2on Cu(100)

1997 ◽  
Vol 78 (18) ◽  
pp. 3583-3586 ◽  
Author(s):  
G. J. Kroes ◽  
E. J. Baerends ◽  
R. C. Mowrey
Keyword(s):  
Quantum Dynamics ◽  
Dissociative Chemisorption

Ultrafast non-adiabatic dynamics of excited diphenylmethyl bromide elucidated by quantum dynamics and semi-classical on-the-fly dynamics

2018 ◽  
Vol 20 (35) ◽  
pp. 22753-22761
Author(s):  
Franziska Schüppel ◽  
Matthias K. Roos ◽  
Regina de Vivie-Riedle
Keyword(s):  
Quantum Dynamics ◽  
Reaction Dynamics ◽  
Quantum Dynamical ◽  
Adiabatic Dynamics

Quantum dynamical and semi-classical investigations explain the reaction dynamics and the experimentally observed wavepacket motion during ultrafast photodissociation of diphenylmethylbromide.

State-to-state mode specificity in H + DOH(νOH = 1) → HD + OH(ν2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation?

2018 ◽  
Vol 20 (1) ◽  
pp. 191-198 ◽  
Author(s):  
Bin Zhao ◽  
Zhigang Sun ◽  
Hua Guo
Keyword(s):  
Quantum Dynamics ◽  
State Of The Art ◽  
Local Mode ◽  
Interesting Observation ◽  
Mode Excitation ◽  
Mode Specificity

State-of-the-art full dimensional state-to-state quantum dynamics reveal a startling observation in which the DOH(νOH = 1) molecule reacts with a H atom to produce a vibrationless OH product. This interesting observation is attributed to a small OD excited local-mode component in the reactant wavefunction.

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