Reactive scattering using the multiconfiguration time‐dependent Hartree approximation: General aspects and application to the collinear H+H2→H2+H reaction

1995 ◽  
Vol 102 (14) ◽  
pp. 5605-5615 ◽  
Author(s):  
A. Jäckle ◽  
H.‐D. Meyer
Keyword(s):  
Time Dependent ◽  
Reactive Scattering ◽  
Hartree Approximation ◽  
General Aspects

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.

Optical excitation waves in a molecular crystal

1964 ◽  
Vol 282 (1390) ◽  
pp. 433-445 ◽  
Keyword(s):  
Refractive Index ◽  
Quantum Theory ◽  
Excited States ◽  
Molecular Crystal ◽  
Optical Excitation ◽  
Time Dependent ◽  
Hartree Approximation ◽  
Quasi Particle ◽  
Quantum Theory Of Radiation ◽  
Classical Picture

We have used the quantum theory of radiation, within the time-dependent Hartree approximation, to study exciton states of a van der Waals molecular crystal. The radiation variables are eliminated to give a semi-classical picture of molecular dipoles interacting through a retarded potential, and the solutions of the Hartree equations are closely connected with the quasi-particle excited states in Agranovich’s theory. In the Lorentz-Lorenz approximation the crystal has excited states which correspond to both longitudinal and transverse exciton weaves, and the refractive index behaves classically. The paper concludes with a brief discussion of metallic reflexion by dye crystals.

Time-dependent (wavepacket) quantum approach to reactive scattering: Vibrationally resolved reaction probabilities for F+H2→HF+H

1990 ◽  
Vol 169 (5) ◽  
pp. 372-379 ◽  
Author(s):  
Daniel Neuhauser ◽  
Michael Baer ◽  
Richard S. Judson ◽  
Donald J. Kouri
Keyword(s):  
Time Dependent ◽  
Reactive Scattering ◽  
Quantum Approach
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