A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction

2015 ◽  
Vol 142 (6) ◽  
pp. 064314 ◽  
Author(s):  
Bina Fu ◽  
Dong H. Zhang
Keyword(s):  
Quantum Dynamics ◽  
Abstraction Reaction ◽  
Mode Specificity

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.

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.

Quantum Dynamics of the Abstraction Reaction of H with Cyclopropane

2014 ◽  
Vol 118 (43) ◽  
pp. 10134-10143 ◽  
Author(s):  
Xiao Shan ◽  
David C. Clary
Keyword(s):  
Quantum Dynamics ◽  
Abstraction Reaction

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-specific quantum dynamics and kinetics of the hydrogen abstraction reaction OH + H2O → H2O + OH

2019 ◽  
Vol 21 (43) ◽  
pp. 24054-24060
Author(s):  
Rui Zheng ◽  
Yongfa Zhu ◽  
Hongwei Song
Keyword(s):  
Synergistic Effect ◽  
Quantum Dynamics ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Bending Modes ◽  
Kinetics Of ◽  
Hydrogen Abstraction Reaction ◽  
Specific Quantum

The synergistic effect between the reactant stretching and bending modes on promoting the reaction.

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.

THE NOTHING THAT REALLY IS!

2016 ◽  
Vol 12 (1) ◽  
pp. 4172-4177
Author(s):  
Abdul Malek
Keyword(s):  
Quantum Dynamics ◽  
Theoretical Physics ◽  
Historical Evolution ◽  
Proper Understanding ◽  
Physical Universe ◽  
Wave Particle Duality ◽  
Negative Effect ◽  
Materialist Interpretation

The denial of the existence of contradiction is at the root of all idealism in epistemology and the cause for alienations.  This alienation has become a hindrance for the understanding of the nature and the historical evolution mathematics itself and its role as an instrument in the enquiry of the physical universe (1). A dialectical materialist approach incorporating  the role of the contradiction of the unity of the opposites, chance and necessity etc., can provide a proper understanding of the historical evolution of mathematics and  may ameliorate  the negative effect of the alienation in modern theoretical physics and cosmology. The dialectical view also offers a more plausible materialist interpretation of the bewildering wave-particle duality in quantum dynamics (2).

Classical and Quantum Dynamics

1994 ◽  
Author(s):  
Walter Dittrich ◽  
Martin Reuter
Keyword(s):  
Quantum Dynamics
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