Dependence of the reaction cross section on the collision energy in reactions of Sr + RX .fwdarw. SrX + R (R = C2H5, n-C3H7, tert-C4H9; X = Br, I): effect of the alkyl group

1991 ◽  
Vol 95 (21) ◽  
pp. 8226-8232 ◽  
Author(s):  
R. Scott Mackay ◽  
Qi Xun Xu ◽  
F. J. Aoiz ◽  
Richard B. Bernstein
Keyword(s):  
Cross Section ◽  
Alkyl Group ◽  
Reaction Cross Section ◽  
Collision Energy ◽  
Reaction Cross

On the collision energy dependence of the reaction cross section

1984 ◽  
Vol 52 (5) ◽  
pp. 1145-1159 ◽  
Author(s):  
A. Gonzalez Ureña
Keyword(s):  
Energy Dependence ◽  
Cross Section ◽  
Reaction Cross Section ◽  
Collision Energy ◽  
Reaction Cross

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.

Quasi-classical trajectory calculation of the chemical reaction Sr + CF3I

2012 ◽  
Vol 90 (4) ◽  
pp. 344-351
Author(s):  
Wenwen Xia ◽  
Xinting Huang ◽  
Li Yao ◽  
Haiyang Zhong
Keyword(s):  
Cross Section ◽  
Reaction Cross Section ◽  
Collision Energy ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Rotational Alignment ◽  
Title Reaction ◽  
Rotational Distribution ◽  
Trajectory Method ◽  
Good Agreement

In this paper, the dynamical properties of the product SrI, which is formed in the reaction Sr + CF3I, were studied by means of the quasi-classical trajectory method based on the extended London–Eyring–Polanyi–Sato potential energy surface. The vibrational distribution, rotational distribution, reaction cross section, and rotational alignment of the product SrI were calculated, and the mechanism of the title reaction has also been discussed. The calculated vibrational and rotational distributions show that their peak values are located at v = 23 and J = 110 at a collision energy of Ecol = 0.83 eV. These results are in good agreement with the results in Stolte’s experiment. And the results obtained in this paper also indicate that the reaction cross section increases with increasing collision energy (from 0.5 to 1.5 eV), whereas the product rotational alignment decreases.

Quasi-classical trajectory calculation of the chemical reaction Ca + CF3Br

2012 ◽  
Vol 90 (2) ◽  
pp. 161-166 ◽  
Author(s):  
Wenwen Xia ◽  
Li Yao ◽  
Haiyang Zhong
Keyword(s):  
Cross Section ◽  
Reaction Cross Section ◽  
Collision Energy ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Rotational Alignment ◽  
Vibrational Distribution ◽  
Trajectory Method ◽  
Peak Value

The dynamical properties of the product CaBr for the reaction Ca + CF3Br were studied with the quasi-classical trajectory method based on the extended London–Eyring–Polanyi–Sato potential energy surface. In this paper, the results, such as vibrational distribution, reaction cross section, and rotational alignment of the product CaBr, were calculated and the reaction mechanism has been discussed. The peak value of the vibrational distribution is located at around v = 3 when the collision energy equals 0.55 eV. The result obtained in this paper agrees well with the experimental vibrational result. The reaction cross section and the product rotational alignment all decrease with the increasing collision energy, which changes from 0.1 to 1.0 eV.

Quasi-classical trajectory calculation of the Ba + HBr chemical reaction

2009 ◽  
Vol 87 (8) ◽  
pp. 1103-1108 ◽  
Author(s):  
Wen Wen Xia ◽  
Ning Lu ◽  
Haiyang Zhong ◽  
Li Yao
Keyword(s):  
Cross Section ◽  
Reaction Cross Section ◽  
Collision Energy ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Insertion Reaction ◽  
Energy Increase ◽  
High Collision Energy ◽  
Abstraction Reaction ◽  
Theoretical Results

The results of the reaction between Ba atom and HBr are studied by using the quasi-classical trajectory (QCT) calculation on extended London–Eyring–Polanyi–Sato (LEPS) potential-energy surface (PES). The vibrational distribution, reaction cross section, and rotational alignment of the product BaBr have been calculated. The calculations predict that the reaction cross section decreases, while the translation energy and rotational energy increase with the increasing of collision energy. It has been found that low collision energy favors the abstraction reaction, whereas high collision energy leads to an insertion reaction. The calculated results agree with the experimental data and some relative theoretical results as well.

scholarly journals The F+HD(v=0,1; j=0,1) reactions: Stereodynamical properties of orbiting resonances

2021 ◽  
Author(s):  
V Saez-Rabanos ◽  
Juan Enrique Verdasco ◽  
F. Javier Aoiz ◽  
Victor J. Herrero
Keyword(s):  
Cross Section ◽  
Reaction Cross Section ◽  
Collision Energy ◽  
Reaction Cross ◽  
Excitation Functions ◽  
Benchmark System

The excitation functions (reaction cross section as a function of the collision energy) of the F + HD(v = 0; 1; j = 0; 1) benchmark system have been calculated...

Semi-empirical systematics of (n,3He) reaction cross-section at 14.6 and 20MeV

2007 ◽  
Vol 65 (4) ◽  
pp. 454-457 ◽  
Author(s):  
C.H.M. Broeders ◽  
A.Yu. Konobeyev
Keyword(s):  
Cross Section ◽  
Reaction Cross Section ◽  
Reaction Cross ◽  
Semi Empirical

An Am/Be neutron source and its use in integral tests of differential neutron reaction cross-section data

2010 ◽  
Vol 68 (9) ◽  
pp. 1656-1661 ◽  
Author(s):  
M.S. Uddin ◽  
M.R. Zaman ◽  
S.M. Hossain ◽  
I. Spahn ◽  
S. Sudár ◽  
...  
Keyword(s):  
Cross Section ◽  
Neutron Source ◽  
Reaction Cross Section ◽  
Reaction Cross ◽  
Cross Section Data ◽  
Section Data ◽  
Neutron Reaction
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