Local Complex Potential Based Time Dependent Wave Packet Approach to Calculation of Vibrational Excitation Cross-sections in e-N[sub 2], e-H[sub 2] and e-CO Scattering

2007 ◽  
Author(s):  
Manabendra Sarma ◽  
Raman K. Singh ◽  
Manoj K. Mishra ◽  
Theodore E. Simos ◽  
George Maroulis
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Complex Potential ◽  
Vibrational Excitation ◽  
Time Dependent ◽  
Local Complex ◽  
Excitation Cross Sections

scholarly journals Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine

Atoms ◽  
2021 ◽  
Vol 9 (4) ◽  
pp. 103
Author(s):  
Harindranath Ambalampitiya ◽  
Kathryn Hamilton ◽  
Oleg Zatsarinny ◽  
Klaus Bartschat ◽  
Matt Turner ◽  
...  
Keyword(s):  
Electron Scattering ◽  
Cross Sections ◽  
Vibrational Excitation ◽  
Electron Attachment ◽  
Molecular Iodine ◽  
Close Coupling ◽  
R Matrix ◽  
Local Complex ◽  
Excitation Cross Sections ◽  
Ionization Cross Sections

Cross sections for electron scattering from atomic and molecular iodine are calculated based on the R-matrix (close-coupling) method. Elastic and electronic excitation cross sections are presented for both I and I2. The dissociative electron attachment and vibrational excitation cross sections of the iodine molecule are obtained using the local complex potential approximation. Ionization cross sections are also computed for I2 using the BEB model.

STRONG VIBRATIONAL ENHANCEMENT OF SUBSTANTIALLY ENDOTHERMIC REACTION K + HF: A TIME-DEPENDENT QUANTUM WAVE PACKET STUDY

2006 ◽  
Vol 05 (02) ◽  
pp. 243-253 ◽  
Author(s):  
PING-YING TANG ◽  
WEI-LONG QUAN ◽  
BI-YU TANG ◽  
KE-LI HAN
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Vibrational Excitation ◽  
Time Dependent ◽  
Endothermic Reaction ◽  
Reaction Rate Constants ◽  
Quantum Wave ◽  
Vibrational Enhancement ◽  
Ground Potential ◽  
Good Agreement

Detailed dynamics of the substantially endothermic reaction K + HF on a new ab initio ground potential energy surface has been studied by means of time-dependent quantum wave packet calculation. The calculations showed that the reaction could be significantly enhanced by vibrational excitation of HF , but not very sensitive to initial rotational excitation. The relative and absolute integral cross sections and the logarithm of the σ(v = 1)/σ(v = 0) ratio have been calculated and compared with available experimental and theoretical results. Relatively good agreement with experiment and other calculations was obtained. Reaction rate constants of this reaction was also calculated and discussed.

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.

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