A quasi-classical trajectory study of the OH + SO reaction: the role of ro-vibrational energy

2014 ◽  
Vol 16 (25) ◽  
pp. 12793-12801 ◽  
Author(s):  
W. A. D. Pires ◽  
J. D. Garrido ◽  
M. A. C. Nascimento ◽  
M. Y. Ballester
Keyword(s):  
Cross Section ◽  
Reaction Cross Section ◽  
Vibrational Energy ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Reaction Probability

The reaction cross section and the reaction probability after forming the complex as a function of vibrational energy of reactants.

QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTION PROBABILITY AND CROSS SECTION OF THE REACTION LiH + H

2013 ◽  
Vol 12 (01) ◽  
pp. 1250093 ◽  
Author(s):  
YULIANG WANG ◽  
JINCHUN ZHANG ◽  
BAOGUO TIAN ◽  
KUN WANG ◽  
XIAORUI LIANG ◽  
...  
Keyword(s):  
Cross Section ◽  
Cross Sections ◽  
Ground State ◽  
Collision Energy ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Reaction Probability ◽  
Title Reaction ◽  
Reaction Cross Sections

Based on the new accurate potential energy surface of the ground state of LiH2 system. Quasi-classical trajectory (QCT) calculations were carried out for the reaction LiH + H . The reaction probability of the title reaction for J = 0 has been calculated. The reaction cross sections were calculated as functions of the collision energy in the range 0.1–2.5 eV. The results were found to be well consistent with the previous real wave packet (RWP) and QCT results.

scholarly journals Analysis of empirical parametrization and microscopical studies of deuteron-induced reactions

2020 ◽  
Vol 239 ◽  
pp. 03011
Author(s):  
Marilena Avrigeanu ◽  
Cristian Costache ◽  
Vlad Avrigeanu
Keyword(s):  
Cross Section ◽  
Reaction Cross Section ◽  
Theoretical Models ◽  
Reaction Cross ◽  
Interaction Process ◽  
Induced Reaction

A review of deuteron-induced reaction analyses is carried out paying due consideration to reaction cross-section parametrization as well as theoretical models associated to the deuteron interaction process. The key role of direct interactions, i.e., breakup, stripping and pick-up processes is stressed out by the comparison of data with theoretical and evaluation predictions, including the latest TENDL-2017 library.

QUASI-CLASSICAL TRAJECTORY CALCULATION OF THE CHEMICAL REACTION Ca + CH3Br

2009 ◽  
Vol 08 (05) ◽  
pp. 861-870 ◽  
Author(s):  
HAIYANG ZHONG ◽  
WEN WEN XIA ◽  
LING ZHENG GU ◽  
LI YAO
Keyword(s):  
Cross Section ◽  
Reaction Cross Section ◽  
Collision Energy ◽  
Dynamical Property ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Vibrational Distribution ◽  
Rotational Distribution ◽  
Trajectory Method ◽  
Peak Value

The dynamical property of ground state CaBr formed in the reaction of Ca atom with CH 3 Br has been studied with the quasi-classical trajectory method based on a constructed extended London-Eyring-Polanyi-Sato potential energy surface. In this paper, we report state-to-state distributions in the reaction of Ca with CH 3 Br . They are vibrational distribution, rotational distribution, rotational alignments of the product CaBr , and reaction cross section, which are under detailed investigation. The vibrational distribution of CaBr clearly shows that the peak is located at v = 8 at collision energy E col = 12.22 kcal / mol . The calculated results also show that the peak value of rotational population of the product CaBr is located at J = 50 at collision energy 12.22 kcal/mol. The reaction cross section increases with the increasing collision energy from 0.15 to 0.53 eV. The product rotational alignments deviate slightly from -0.5 and increase while the collision energy of reagent increase. By comparing with the experimental data, it can be found that the theoretical results closely agree with the experimental ones.

Quasi-classical trajectory calculation of the chemical reaction Ba + m-C6H4ClCH3

2013 ◽  
Vol 91 (3) ◽  
pp. 206-210
Author(s):  
Wenwen Xia ◽  
Li Yao ◽  
Haiyang Zhong ◽  
Xiangyuan Li
Keyword(s):  
Cross Section ◽  
Reaction Cross Section ◽  
Collision Energy ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Rotational Alignment ◽  
Vibrational Distribution ◽  
Trajectory Method ◽  
Peak Value

In this paper, the dynamical properties of the reaction between the Ba atom and m-C6H4ClCH3 have been studied using the quasi-classical trajectory method, based on the extended London–Eyring–Polanyi–Sato potential energy surface. The vibrational distribution, reaction cross section and product rotational alignment of the reaction Ba + m-C6H4ClCH3 have been calculated, and the reaction mechanism has also been discussed. When the collision energy equals 1.08 eV, the peak value of the vibrational distribution is located at v = 0 for the reaction Ba + m-C6H4ClCH3. This result agrees with experimental vibrational distribution. The calculated result of the reaction cross section increases with an increase of the collision energy from 0.6 to 1.3 eV. The calculated rotational alignment of the product greatly deviates from −0.5, which firstly decreases and then increases with the increasing collision energy.

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