Quantum Effects in the Dissociative Chemisorption of N2 on Fe(111): Full-Dimensional Quantum Dynamics and Quasi-Classical Trajectory Study

2021 ◽  
Author(s):  
Huixia Shi ◽  
Tianhui Liu ◽  
Yanlin Fu ◽  
Xiaoxiao Lu ◽  
Bina Fu ◽  
...  
Keyword(s):  
Quantum Dynamics ◽  
Quantum Effects ◽  
Classical Trajectory ◽  
Dissociative Chemisorption

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

Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories

Open Physics ◽  
2012 ◽  
Vol 10 (2) ◽  
Author(s):  
Wenwu Xu ◽  
Guangjiu Zhao
Keyword(s):  
Chemical Reactions ◽  
Classical Method ◽  
Zero Point ◽  
Quantum Effects ◽  
Classical Trajectory ◽  
Tunneling Effect ◽  
Point Energy ◽  
Classical Quantum ◽  
Theoretical Results ◽  
Good Agreement

AbstractIn this review, some benchmark works by Han and coworkers on the stereodynamics of typical chemical reactions, triatomic reactions H + D2, Cl + H2 and O + H2 and polyatomic reaction Cl+CH4/CD4, are presented by using the quasi-classical, quantum and mixed quantum-classical methods. The product alignment and orientation in these A+BC model reactions are discussed in detail. We have also compared our theoretical results with experimental measurements and demonstrated that our theoretical results are in good agreement with the experimental results. Quasi-classical trajectory (QCT) method ignores some quantum effects like the tunneling effect and zero-point energy. The quantum method will be very time-consuming. Moreover, the mixed quantum-classical method can take into account some quantum effects and hence is expected to be applicable to large systems and widely used in chemical stereodynamics studies.

scholarly journals Temporally unstructured quantum computation

2009 ◽  
Vol 465 (2105) ◽  
pp. 1413-1439 ◽  
Author(s):  
Dan Shepherd ◽  
Michael J. Bremner
Keyword(s):  
Quantum Computation ◽  
Quantum Dynamics ◽  
Probability Distributions ◽  
Temporal Structure ◽  
Quantum Effects ◽  
Abstract Model ◽  
Restricted Class ◽  
Interactive Proof ◽  
Binary Matroids ◽  
Shor's Algorithm

We examine theoretic architectures and an abstract model for a restricted class of quantum computation, called here temporally unstructured (‘ instantaneous ’) quantum computation because it allows for essentially no temporal structure within the quantum dynamics. Using the theory of binary matroids, we argue that the paradigm is rich enough to enable sampling from probability distributions that cannot, classically, be sampled efficiently and accurately. This paradigm also admits simple interactive proof games that may convince a sceptic of the existence of truly quantum effects. Furthermore, these effects can be created using significantly fewer qubits than are required for running Shor's algorithm.

scholarly journals Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

2015 ◽  
Vol 143 (15) ◽  
pp. 154307 ◽  
Author(s):  
Yan Wang ◽  
Jun Li ◽  
Liuyang Chen ◽  
Yunpeng Lu ◽  
Minghui Yang ◽  
...  
Keyword(s):  
Quantum Dynamics ◽  
Classical Trajectory

COMPARATIVE STUDY OF REACTION RATE CONSTANTS FOR THE NH3 + H → NH2 + H2 REACTION WITH GLOBE DYNAMICS AND TRANSITION STATE THEORIES

2009 ◽  
Vol 08 (06) ◽  
pp. 1227-1233 ◽  
Author(s):  
JU LIPING ◽  
LU RUIFENG
Keyword(s):  
Transition State ◽  
Cross Sections ◽  
Rate Constants ◽  
Quantum Dynamics ◽  
Classical Trajectory ◽  
State Theory ◽  
Title Reaction ◽  
Reaction Rate Constants ◽  
Barrier Type ◽  
Good Agreement

The nine-dimension quasi-classical trajectory (QCT) calculations have been carried out for the title reaction with a global potential energy surface (PES) constructed by Corchado and Espinosa-García (J Chem Phys106:4013, 1997). The detailed dynamics calculations cover the specific collision energies falling in the range of 0.62–3.04 eV, which are sufficient to fit the calculated reactive cross-sections into a barrier-type excitation function and to obtain the thermal rate constants. The present QCT rate constants are in good agreement with the recent quantum dynamics (QD) results, both of which are much lower than that of the previous variational transition state theory (VTST).

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