Quantum dynamics study of energy efficiency on reactivity for the OH + DBr reaction

2021 ◽  
Author(s):  
Yuping Wang ◽  
Shuhua Shi ◽  
Ruishan Tan ◽  
Wei Yan ◽  
Delu Gao ◽  
...  
Keyword(s):  
Energy Efficiency ◽  
Wave Packet ◽  
Quantum Dynamics ◽  
Time Dependent ◽  
Vibrational Excitations ◽  
Dimensional Wave

For the OH + DBr reaction, we report a time-dependent, full dimensional, wave-packet calculation to examine the energy efficiency on reactivity. This study shows that the vibrational excitations of the...

Time-dependent quantum dynamics study of the F + C2H6 → HF + C2H5 reaction

2021 ◽  
Author(s):  
Delu Gao ◽  
Dunyou Wang
Keyword(s):  
Energy Efficiency ◽  
Wave Packet ◽  
Cross Sections ◽  
Ground State ◽  
Rate Constants ◽  
Quantum Dynamics ◽  
Reaction Dynamics ◽  
Time Dependent ◽  
Quantum Reaction

The reaction probabilities, integral cross sections, energy efficiency and rate constants are investigated for the F + C2H6 reaction with a quantum reaction dynamics, wave-packet method. The ground-state integer cross...

QUANTUM DYNAMICS OF WAVE PACKET IN HARMONIC POTENTIAL

2005 ◽  
Vol 19 (24) ◽  
pp. 3745-3754
Author(s):  
ZHAN-NING HU ◽  
CHANG SUB KIM
Keyword(s):  
Schrödinger Equation ◽  
Wave Packet ◽  
Quantum Dynamics ◽  
Schrodinger Equation ◽  
Analytic Solution ◽  
Nonlinear Differential Equations ◽  
Time Dependent ◽  
Dimensional System ◽  
Two Dimensional ◽  
Vibrational States

In this paper, the analytic solution of the time-dependent Schrödinger equation is obtained for the wave packet in two-dimensional oscillator potential. The quantum dynamics of the wave packet is investigated based on this analytic solution. To our knowledge, this is the first time we solve, analytically and exactly this kind of time-dependent Schrödinger equation in a two-dimensional system, in which the Gaussian parameters satisfy the coupled nonlinear differential equations. The coherent states and their rotations of the system are discussed in detail. We find also that this analytic solution includes four kinds of modes of the evolutions for the wave packets: rigid, rotational, vibrational states and a combination of the rotation and vibration without spreading.

SIX-DIMENSIONAL DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF H2 ON METAL SURFACES

2005 ◽  
Vol 04 (02) ◽  
pp. 493-581 ◽  
Author(s):  
GEERT-JAN KROES ◽  
MARK F. SOMERS
Keyword(s):  
Wave Packet ◽  
Quantum Dynamics ◽  
Metal Surfaces ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Normal Incidence ◽  
Time Dependent ◽  
Dissociative Chemisorption ◽  
Generalized Gradient ◽  
Pseudo Spectral

The theory of time-dependent quantum dynamics of dissociative chemisorption of hydrogen on metal surfaces is reviewed, in the framework of electronically adiabatic scattering from static surfaces. Four implementations of the time-dependent wave packet (TDWP) method are discussed. In the direct product pseudo-spectral and the spherical harmonics pseudo-spectral methods, no use is made of the symmetry associated with the surface unit cell. This symmetry is exploited by the symmetry adapted wave packet and the symmetry adapted pseudo-spectral (SAPS) method, which are efficient for scattering at normal incidence. The SAPS method can be employed for potential energy surfaces of general form. Comparison to experiment shows that the TDWP method yields good, but not yet excellent, quantitative accuracy for dissociation of (ν = 0, j = 0) H 2 if the calculations are based on accurately fitted density functional theory calculations that are performed using the generalized gradient approximation. The influence of the molecule's vibration (rotation) is well (reasonably well) described. The theory does not yet yield quantitatively accurate results for rovibrationally inelastic scattering. The theory has helped with the interpretation of existing experimental results, for instance, by solving a parodox regarding the corrugation of Pt(111) as seen by reacting and scattering H 2. The theory has also provided some exciting new predictions, for instance, concerning where on the surface of Cu(100) H2 reacts depending on its vibrational state. Future theoretical studies of H 2 reacting on metal surfaces will likely be aimed at validating GGAs for molecule-surface interactions, and understanding trends in collisions of H 2 with complex metal surfaces.

scholarly journals A seven-dimensional quantum dynamics study of the dissociative chemisorption of H2O on Cu(111): effects of azimuthal angles and azimuthal angle-averaging

2016 ◽  
Vol 7 (3) ◽  
pp. 1840-1845 ◽  
Author(s):  
Tianhui Liu ◽  
Zhaojun Zhang ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang
Keyword(s):  
Wave Packet ◽  
Quantum Dynamics ◽  
Azimuthal Angle ◽  
Time Dependent ◽  
Dissociative Chemisorption

A seven-dimensional quantum dynamics study for the dissociative chemisorption of H2O on Cu(111) is reported, using the time-dependent wave-packet approach.

3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O2 reaction on the CHIPR and DMBE IV potential energy surfaces

2018 ◽  
Vol 20 (1) ◽  
pp. 478-488 ◽  
Author(s):  
Sandip Ghosh ◽  
Rahul Sharma ◽  
Satrajit Adhikari ◽  
António J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Time Dependent ◽  
Hyperspherical Coordinates ◽  
Energy Surfaces

3D wavepacket quantum dynamics methodology ICS calculation of H + O2 reaction on the CHIPR and DMBE IV PESs by J-shifting scheme.

scholarly journals Wave packet dynamics of an atomic ion in a Paul trap

2015 ◽  
Vol 27 (02) ◽  
pp. 1650014 ◽  
Author(s):  
A. Hashemloo ◽  
C. M. Dion ◽  
G. Rahali
Keyword(s):  
Wave Packet ◽  
Quantum Dynamics ◽  
Equations Of Motion ◽  
Center Of Mass ◽  
Paul Trap ◽  
Classical Trajectory ◽  
Time Dependent ◽  
Mass Motion ◽  
Linear Paul Trap ◽  
Wave Packet Dynamics

Using numerical simulations of the time-dependent Schrödinger equation, we study the full quantum dynamics of the motion of an atomic ion in a linear Paul trap. Such a trap is based on a time-varying, periodic electric field and hence corresponds to a time-dependent potential for the ion, which we model exactly. We compare the center-of-mass motion with that obtained from classical equations of motion, as well as to results based on a time-independent effective potential. We also study the oscillations of the width of the ion’s wave packet, including close to the border between stable (bounded) and unstable (unbounded) trajectories. Our results confirm that the center-of-mass motion always follows the classical trajectory, that the width of the wave packet is bounded for trapping within the stability region, and therefore that the classical trapping criterion is fully applicable to quantum motion.

Quantum dynamics of dissociative adsorption of H2 and D2: The time-dependent wave packet method

1998 ◽  
Vol 41 (4) ◽  
pp. 403-409 ◽  
Author(s):  
Daren Guan ◽  
Dongming Hua ◽  
Qinggang Zhang ◽  
Shiliang Ding
Keyword(s):  
Wave Packet ◽  
Quantum Dynamics ◽  
Dissociative Adsorption ◽  
Time Dependent
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