Sinc wave packets: New form of wave packet for time-dependent quantum mechanical reactive scattering calculations

2003 ◽  
Vol 92 (2) ◽  
pp. 205-211 ◽  
Author(s):  
Marlies Hankel ◽  
Gabriel G. Balint-Kurti ◽  
Stephen K. Gray
Keyword(s):  
Wave Packet ◽  
Wave Packets ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Reactive Scattering ◽  
New Form

A comparative study of time dependent quantum mechanical wave packet evolution methods

1992 ◽  
Vol 96 (3) ◽  
pp. 2077-2084 ◽  
Author(s):  
Thanh N. Truong ◽  
John J. Tanner ◽  
Piotr Bala ◽  
J. Andrew McCammon ◽  
Donald J. Kouri ◽  
...  
Keyword(s):  
Wave Packet ◽  
Comparative Study ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Mechanical Wave ◽  
Quantum Mechanical Wave Packet

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.

SIMULATIONS OF PUMP-PROBE EXCITATIONS OF ELECTRONIC WAVE PACKETS FOR A LARGE QUASI-RIGID MOLECULAR SYSTEM BY MEANS OF AN EXTENSION TO THE TIME-DEPENDENT CONFIGURATION INTERACTION SINGLES METHOD

2013 ◽  
Vol 12 (03) ◽  
pp. 1350005 ◽  
Author(s):  
STEFAN KLINKUSCH ◽  
TILLMANN KLAMROTH
Keyword(s):  
Wave Packet ◽  
Configuration Interaction ◽  
Molecular System ◽  
Wave Packets ◽  
Test System ◽  
Time Dependent ◽  
Basis Sets ◽  
Probe Laser ◽  
Experimental Realization ◽  
Pump Probe

In this paper, we report simulations of laser-driven many-electron dynamics by means of the time-dependent configuration interaction singles (TD-CIS) approach. Photoionization is included by a heuristic model within calculations employing standard Gaussian basis sets. Benzo[g]-N-methyl-quinolinium-7-hydroxylate (BMQ7H) serves as a test system to generate predefined wave packets, i.e. a superposition between the ground and fifth excited state, in a large molecule. For this molecule, these two states have a very similar geometry, which enables us to use the fixed nuclei approximation. Furthermore, this geometric stability would also prevent a dephasing of the electron wave packet due to nuclear dynamics in an experimental realization of our simulations. We also simulate the possible detection of such a wave packet by ultra short probe laser pulses, i.e. pump-probe spectra.

A DVR based time-dependent wave packet treatment for reactive scattering

1993 ◽  
Vol 204 (1-2) ◽  
pp. 190-196 ◽  
Author(s):  
Omar Sharafeddin ◽  
John Z.H. Zhang
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Reactive Scattering

CONTROLLING WAVE PACKET INTERFERENCE OF DISSOCIATING MOLECULES BY SHAPING LASER PULSES IN FREQUENCY DOMAIN

2008 ◽  
Vol 07 (06) ◽  
pp. 1159-1169 ◽  
Author(s):  
YONG-CHANG HAN ◽  
KAI-JUN YUAN ◽  
SHU-LIN CONG
Keyword(s):  
Wave Packet ◽  
Frequency Domain ◽  
Laser Field ◽  
Wave Packets ◽  
Laser Pulses ◽  
Time Dependent ◽  
Pulse Excitation ◽  
Density Functions ◽  
Excitation Scheme ◽  
Quantum Wave

The interference of dissociating wave packets for the Br 2 molecule in femtosecond laser field is studied theoretically using time-dependent quantum wave packet method. The interference of dissociating wave packets can be determined by the spectrum of laser field. By shaping laser pulses in frequency domain, the corresponding R- and v-dependent density functions can be effectively controlled. Compared with the 2-pulse excitation scheme, the resolution of the interference patterns can be improved by using 3- and 4-pulse excitation schemes. The dissociating velocity can be steered by varying laser parameters.

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