scholarly journals Spiers Memorial Lecture : Introductory lecture: quantum dynamics of chemical reactions

2018 ◽  
Vol 212 ◽  
pp. 9-32 ◽  
Author(s):  
David C. Clary
Keyword(s):  
Small Molecules ◽  
Chemical Reactions ◽  
Quantum Dynamics ◽  
Quantum Effects ◽  
Memorial Lecture ◽  
Introductory Lecture

This Spiers Memorial Lecture discusses quantum effects that can be calculated and observed in the chemical reactions of small molecules.

Spiers Memorial Lecture : Introductory lecture: Hot-electron science and microscopic processes in plasmonics and catalysis

2019 ◽  
Vol 214 ◽  
pp. 13-33 ◽  
Author(s):  
N. J. Halas
Keyword(s):  
Chemical Reactions ◽  
Memorial Lecture ◽  
Hot Electron ◽  
Introductory Lecture

In these introductory remarks we discuss the generation of nonequilibrium electrons in metals, their properties, and how they can be utilized in two emerging applications: for extending the capabilities of photodetection (left), and for photocatalysis (right), lowering the barriers of chemical reactions.

CHEMICAL REACTIONS IN THE O(1D) + HCl SYSTEM III.

2002 ◽  
Vol 01 (02) ◽  
pp. 285-293 ◽  
Author(s):  
HIDEYUKI KAMISAKA ◽  
HIROKI NAKAMURA ◽  
SHINKOH NANBU ◽  
MUTSUMI AOYAGI ◽  
WENSHENG BIAN ◽  
...  
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Chemical Reactions ◽  
Reaction Mechanisms ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Total Angular Momentum ◽  
Nonadiabatic Transitions ◽  
Angular Momentum Quantum Number ◽  
Energy Surfaces

Using the accurate global potential energy surfaces for the 11A′′ and 21A′ states reported in the previous sister Paper I, detailed quantum dynamics calculations are performed for these adiabatic surfaces separately for J = 0 (J: total angular momentum quantum number). In addition to the significant overall contributions of these states to the title reactions reported in the second Paper II of this series, quantum dynamics on these excited potential energy surfaces (PES) are clarified in terms of the PES topographies, which are quite different from that of the ground PES. The reaction mechanisms are found to be strongly selective and nicely explained as vibrationally nonadiabatic transitions in the vicinity of potential ridge.

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.

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