Studies of the Coriolis coupling effect on reaction dynamics of ${\rm{H}}({}^{2}{\rm{S}})+{\rm{O}}{{\rm{H}}}^{+} \rightarrow {\rm{O}}({}^{3}{\rm{P}})+{{\rm{H}}}_{2}^{+}({{\rm{{\rm X}}}}^{2}{{\rm{\Sigma }}}_{{\rm{g}}}^{+})$ using the time dependent wave packet method

2019 ◽  
Vol 52 (10) ◽  
pp. 105201
Author(s):  
Yuzhi Song ◽  
Wenyi Zhang ◽  
Qingtian Meng ◽  
Shoubao Gao
Keyword(s):  
Wave Packet ◽  
Coupling Effect ◽  
Reaction Dynamics ◽  
Time Dependent ◽  
Coriolis Coupling

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...

Quantum wave-packet studies on ion–molecule reaction with and without Coriolis-coupling effect

2019 ◽  
Vol 97 (8) ◽  
pp. 864-868
Author(s):  
Xian-Long Wang ◽  
Feng Gao ◽  
Ting Xu ◽  
Qing-Tian Meng ◽  
Shou-Bao Gao
Keyword(s):  
Wave Packet ◽  
Collision Energy ◽  
Energy Surface ◽  
Coupling Effect ◽  
Quantum Scattering ◽  
Coriolis Coupling ◽  
Title Reaction ◽  
Molecule Reaction ◽  
Quantum Wave ◽  
Approximation Calculation

The time-dependent quantum scattering calculation with Chebyshev wave packet propagation scheme has been carried out based on an accurate electronic potential energy surface of H2O+(X4A″). Due to the influence of the deep potential well, the reaction probability of [Formula: see text] shows resonance structures regardless of the Coriolis-coupling (CC) effect or centrifugal sudden (CS) approximation. In the range of collision energy 0.0–1.0 eV, the integral cross section obtained by the CS approximation calculation is smaller than that by the CC calculation, which indicates that the CC effect plays a significant role in the title reaction.

RESONANCES IN H+HLi SCATTERING FOR NONZERO TOTAL ANGULAR MOMENTUM (J > 0): A TIME-DEPENDENT WAVE PACKET APPROACH

2006 ◽  
Vol 05 (04) ◽  
pp. 871-885 ◽  
Author(s):  
R. PADMANABAN ◽  
S. MAHAPATRA
Keyword(s):  
Angular Momentum ◽  
Wave Packet ◽  
Total Angular Momentum ◽  
Energy Surface ◽  
Chem Phys ◽  
Time Dependent ◽  
Coriolis Coupling ◽  
Initial State ◽  
Sudden Approximation ◽  
Franck Condon

The resonances in H + HLi scattering for nonzero total angular momentum (J > 0) are examined here by a time-dependent wave packet approach employing an ab initio potential energy surface (PES) [Dunne LJ, Murrell JN, Jemmer P, Chem Phys Lett336: 1, 2001] of the system. The resonances are identified by calculating a set of pseudospectra corresponding to the Franck–Condon transition of a hypothetical initial state to the interaction region of the H + HLi PES. The resonances are characterized by calculating their eigenfunctions and linewidth lifetimes. The resonances for J ≠ 0 are discussed in relation to their counterpart for J = 0. The effect of Coriolis coupling on the resonances obtained from the centrifugal sudden approximation for J = 2 and for K = 0,1,2 is examined.

Exploring the reaction dynamics of O(3P)+ H2+(X2∑g+)→OH+(X3Σ−)+ H(2S) reaction with time-dependent wave packet method

2017 ◽  
Vol 117 (7) ◽  
pp. e25343 ◽  
Author(s):  
Yuan Zhang ◽  
En Cao ◽  
Shoubao Gao ◽  
Xin Huang ◽  
Qingtian Meng ◽  
...  
Keyword(s):  
Wave Packet ◽  
Reaction Dynamics ◽  
Time Dependent

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...

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