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

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.

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

International Journal of Modern Physics B ◽

10.1142/s0217979217500394 ◽

2017 ◽

Vol 31 (06) ◽

pp. 1750039 ◽

Cited By ~ 3

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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Quantum and quasi-classical calculations for the S+ + H2(v,j) → SH+(v′,j′) + H reactive collisions

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00604c ◽

2016 ◽

Vol 18 (16) ◽

pp. 11391-11400 ◽

Cited By ~ 13

Author(s):

Alexandre Zanchet ◽

Octavio Roncero ◽

Niyazi Bulut

Keyword(s):

Wave Packet ◽

Cross Sections ◽

Endothermic Reaction ◽

Wide Range ◽

Quantum Wave ◽

Reactive Collisions

State-to-state cross-sections for the S+ + H2(v,j) → SH+(v′,j′) + H endothermic reaction are obtained using quantum wave packet (WP) and quasi-classical (QCT) methods for different initial ro-vibrational H2(v,j) over a wide range of translation energies.

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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

10.1063/1.2836047 ◽

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

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Calculation of vibrational excitation cross-sections in resonant electron-molecule scattering using the time-dependent wave packet (TDWP) approach with application to the 2Π CO− shape resonance

Journal of Chemical Sciences ◽

10.1007/s12039-007-0050-4 ◽

2007 ◽

Vol 119 (5) ◽

pp. 385-389 ◽

Cited By ~ 4

Author(s):

Raman Kumar Singh ◽

Manabendra Sarma ◽

Ankit Jain ◽

Satrajit Adhikari ◽

Manoj K. Mishra

Keyword(s):

Wave Packet ◽

Cross Sections ◽

Vibrational Excitation ◽

Time Dependent ◽

Shape Resonance ◽

Excitation Cross Sections ◽

Resonant Electron ◽

Molecule Scattering

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

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b00174 ◽

2017 ◽

Vol 121 (8) ◽

pp. 1675-1685 ◽

Cited By ~ 3

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

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Energy Dependence of Total Cross Sections for Reactions with 4, 6he, 6, 7, 9li Nuclei

KnE Energy ◽

10.18502/ken.v3i1.1717 ◽

2018 ◽

Vol 3 (1) ◽

pp. 21

Author(s):

Yu Penionzhkevich ◽

Yu Sobolev ◽

V Samarin ◽

M Naumenko

Keyword(s):

Experimental Data ◽

Energy Range ◽

Numerical Solution ◽

Energy Dependence ◽

Cross Sections ◽

Beam Energy ◽

Microscopic Analysis ◽

Time Dependent ◽

Total Cross Sections ◽

Good Agreement

The paper presents the results of measurement of the total cross sections for reactions 4,6He + Si and 6,7,9Li + Si in the beam energy range 5−50 A⋅MeV. The enhancements of the total cross sections for reaction 6He + Si compared with reaction 4He + Si, and 9Li + Si compared with reactions 6,7Li + Si have been observed. The performed microscopic analysis of total cross sections for reactions 6He + Si and 9Li + Si based on numerical solution of the time-dependent Schrödinger equation for external neutrons of projectile nuclei 6He and 9Li yielded good agreement with experimental data.

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