A quantum mechanical and quasi-classical trajectory study of the Cl+H2 reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotation

2001 ◽  
Vol 115 (5) ◽  
pp. 2074-2081 ◽  
Author(s):  
F. J. Aoiz ◽  
L. Bañares ◽  
J. F. Castillo ◽  
M. Menéndez ◽  
D. Skouteris ◽  
...  
Keyword(s):  
Cross Section ◽  
Collision Energy ◽  
Classical Trajectory ◽  
Integral Cross Section ◽  
Quantum Mechanical

QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTIONS N(2D) WITH H2, D2, AND HD

2010 ◽  
Vol 09 (05) ◽  
pp. 919-924 ◽  
Author(s):  
XIAN-FANG YUE ◽  
JIE CHENG ◽  
HONG ZHANG
Keyword(s):  
Quantum Mechanics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Range ◽  
Cross Section ◽  
Collision Energy ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Integral Cross Section ◽  
High Collision Energy

Quasi-classical trajectory (QCT) calculations are carried out for the title reactions on the potential energy surface (PES) of Ho et al.1 Our calculated integral cross-section values have been compared with the recent two quantum mechanics (QM) ones: they are close to those of one QM calculation in the high collision energy range, but they approach to another one in the low collision energy range. The product rotational alignments 〈P2 (J' ⋅ K)〉 have also been calculated.

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.

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.

High-resolution measurements of the integral cross-section for the reaction Ar++H2→ArH++H as a function of the collision energy

1989 ◽  
Vol 164 (5) ◽  
pp. 471-474 ◽  
Author(s):  
Paolo Tosi ◽  
Franco Boldo ◽  
Fausto Eccher ◽  
Mauro Filippi ◽  
Davide Bassi
Keyword(s):  
High Resolution ◽  
Cross Section ◽  
Collision Energy ◽  
Integral Cross Section

QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTION N + NH (v = 0–3, j=0) → N2 + H

2013 ◽  
Vol 12 (03) ◽  
pp. 1350015 ◽  
Author(s):  
ZHENYU XU ◽  
YUNHUI WANG ◽  
RUIFENG LU
Keyword(s):  
Cross Section ◽  
Cross Sections ◽  
Ground State ◽  
Collision Energy ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Classical Trajectory ◽  
Reaction Probability ◽  
Many Body ◽  
Generalized Polarization

The quasi-classical trajectory (QCT) calculations have been carried out for the reaction N + NH (v = 0–3, j=0) → N2 + H on the ground state of double many-body expansion (DMBE) potential energy surface [Caridade, PJSB, Poveda LA, Rodrigues SPJ, Varandas AJC, J Phys Chem A111:1172, 2007]. The influence of reagent vibrational excitation on reaction probability for total angular momentum J = 0 and integral cross section (ICS) at collision energies ranging from 0.1 eV to 1.0 eV has been investigated. The reaction probability tends to decrease with increasing collision energy and increase with the rising of initial vibration state, although some fluctuations appear. The ICS declines monotonously with the increase of collision energy and v. The product rotational alignment factor 〈P2(j′•k)〉 has also been calculated, and its value has a declining trend with the increase of collision energy. In spite of that, the results still show that the product is highly aligned. In addition, the vibrational excitation effect on the product polarization has also been studied. All the distributions of P(ϕr), P(θr), and the generalized polarization dependent differential cross sections indicate dependent behaviors on v.

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 CHEMICAL REACTION Sr + CF3Br

2011 ◽  
Vol 10 (06) ◽  
pp. 819-828
Author(s):  
WENWEN XIA ◽  
NING LU ◽  
LI YAO ◽  
SHANSHUI GAO ◽  
KUN YANG ◽  
...  
Keyword(s):  
Cross Section ◽  
Chemical Reaction ◽  
Collision Energy ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Rotational Alignment ◽  
High Collision Energy ◽  
Trajectory Calculation ◽  
Abstraction Reaction ◽  
Theoretical Results

The chemical reaction dynamics between Sr atom and CF3Br has been studied by using the method of quasi-classical trajectory calculation on the London-Eyring-Polanyi-Sato potential energy surface. The vibrational distribution, reaction cross section and rotational alignment of the product SrBr have been calculated. The calculated results indicate that the cross section of this reaction decreases and the product rotational alignment increases with the increase in collision energy. It has been found that low collision energy generates the abstraction reaction whereas high collision energy leads to the insertion. The conclusions in this paper agree well with experimental data and some relative theoretical results as well.

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