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...

Dynamics and resonances of the H(2S) + CH+(X1Σ+) reaction in the electronic ground state: a detailed quantum wavepacket study

2017 ◽  
Vol 19 (30) ◽  
pp. 20172-20187 ◽  
Author(s):  
P. Sundaram ◽  
V. Manivannan ◽  
R. Padmanaban
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Ground State ◽  
Rate Constants ◽  
Electronic Ground State ◽  
Time Dependent ◽  
Initial State ◽  
Quantum Wavepacket ◽  
Thermal Rate Constants ◽  
Electronic Ground

Initial state-selected and energy resolved channel-specific reaction probabilities, integral cross sections and thermal rate constants of the H(2S) + CH+(X1Σ+) reaction are calculated within the coupled states approximation by a time-dependent wave packet propagation method. The resonances formed during the course of the reaction are also identified.

scholarly journals Born–Oppenheimer and Renner–Teller coupled-channel quantum reaction dynamics of O(3P) + H2+(X2Σg+) collisions

2015 ◽  
Vol 17 (36) ◽  
pp. 23392-23402 ◽  
Author(s):  
Pablo Gamallo ◽  
Paolo Defazio ◽  
Miguel González ◽  
Miguel Paniagua ◽  
Carlo Petrongolo
Keyword(s):  
Quantum Dynamics ◽  
Reaction Dynamics ◽  
Time Dependent ◽  
Quantum Reaction ◽  
Coupled Channel

We present Born–Oppenheimer (BO) and Renner–Teller (RT) time dependent quantum dynamics studies of the reactions O(3P) + H2+(X2Σg+) → OH+(X3Σ−) + H(2S) and OH(X2Π) + H+.

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 Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants

2017 ◽  
Vol 121 (8) ◽  
pp. 1675-1685 ◽  
Author(s):  
Alejandro Rivero Santamaría ◽  
Fabrice Dayou ◽  
Jesus Rubayo-Soneira ◽  
Maurice Monnerville
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Rate Constants ◽  
Reaction Cross ◽  
Time Dependent ◽  
Quantum Wave ◽  
Reaction Cross Sections

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.

Theoretical investigations of the Au++H2 reactive scattering by the time-dependent quantum wave packet method

2017 ◽  
Vol 31 (06) ◽  
pp. 1750039 ◽  
Author(s):  
Wentao Lee ◽  
Haixiang He ◽  
Maodu Chen
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Collision Energy ◽  
Time Dependent ◽  
Reactive Scattering ◽  
Total Reaction ◽  
Theoretical Investigations ◽  
Classical Trajectories ◽  
Quantum Wave

Employing the state-to-state time-dependent quantum wave packet method, the Au[Formula: see text]H2 reactive scattering with initial states [Formula: see text], [Formula: see text] and 1 were investigated. Total reaction probabilities, product state-resolved integral cross-sections (ICSs) and differential cross-sections (DCSs) were calculated up to collision energy of 4.5 eV. The numerical results show that total reaction probabilities and ICSs increase with increasing collision energies, and there is little effect to the reactive scattering processes from the rotational excitation of H2 molecule. Below collision energy of around 3.0 eV, the role of the potential well in the entrance channel is significant and the reactive scattering proceeds dominantly by an indirect process, which leads to a nearly symmetric shape of the DCSs. With collision energy higher than 4.0 eV, the reactive scattering proceeds through a direct process, which leads to a forward biased DCSs, and also a hotter rotational distributions of the products. Total ICS agrees with the results by the quasi-classical trajectories theory very well, which suggests that the quantum effects in this reactive process are not obvious. However, the agreement between the experimental total cross-section and our theoretical result is not so good. This may be due to the uncertainty of the experiment or/and the inaccuracy of the potential energy surface.

Quantum interference in the mechanism of H + LiH+ → H2 + Li+ reaction dynamics

2021 ◽  
Author(s):  
Jayakrushna Sahoo ◽  
Ajay Mohan Singh Rawat ◽  
Susanta Mahapatra
Keyword(s):  
Reaction Mechanism ◽  
Wave Packet ◽  
Quantum Interference ◽  
Reaction Dynamics ◽  
Time Dependent ◽  
Detailed Reaction Mechanism

In this work, the detailed reaction mechanism of the astrochemically relevant exoergic and barrierless, H + LiH+ → H2 + Li+ , reaction is investigated by both time-dependent wave packet...

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