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 + 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 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.

QUASICLASSICAL TRAJECTORY CALCULATION OF THE CHEMICAL REACTION Ba + HI

2009 ◽  
Vol 08 (05) ◽  
pp. 827-835 ◽  
Author(s):  
LI YAO ◽  
YONGLU LIU ◽  
HAIYANG ZHONG ◽  
WANGHE CAO
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Section ◽  
Reaction Cross Section ◽  
Energy Surface ◽  
Reaction Cross ◽  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation ◽  
Rotational Distribution ◽  
Good Agreement

This paper reports the results of quasiclassical trajectory calculation on extended London-Eyring-Polanyi-Sato potential energy surface for the reaction between Ba atom and HI . The rotational distribution, vibrational distribution, reaction cross section, and rotational alignment are all obtained and they are under detailed discussion for product BaI . The calculated results are in good agreement with the experimental results.

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 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.

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.

Reagent vibrational, rotational and isotopic effects on stereodynamics of the H + OCl → OH + Cl reaction

2014 ◽  
Vol 13 (01) ◽  
pp. 1450002
Author(s):  
Ruifeng Lu ◽  
Zhenyu Xu ◽  
Yunhui Wang
Keyword(s):  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Classical Trajectory ◽  
Angular Distributions ◽  
Title Reaction ◽  
Generalized Polarization ◽  
Trajectory Method ◽  
Isotopic Effects

The quasi-classical trajectory method has been employed to investigate the initial vibrational and rotational effects of the title reaction on an improved ab initio potential energy surface for the 11A′ state. Meanwhile, isotopic effect has also been studied at collision energy of 19 kcal/mol. The product rotational alignment factor 〈P2(j′ • k)〉, angular distributions of P(ϕr), P(θr) and the generalized polarization dependent differential cross-sections have been calculated. The- results show that the reagent vibrational excitation generally strengthens the product alignment perpendicular to the reagent relative velocity vector k and affects the product scattering preference, and the rotational excitation has the same trend from j = 0 to 2 except for the higher excitation of j = 3. Further, the substitution of atom H with D leads to a stronger product alignment while changes some stereodynamical properties subtly.

EFFECTS OF ROTATIONAL AND VIBRATIONAL EXCITATION ON THE STEREODYNAMICS OF THE O (D-1) + HCl → OH + Cl REACTION

2009 ◽  
Vol 08 (06) ◽  
pp. 1177-1184 ◽  
Author(s):  
QIANG WEI ◽  
VICTOR WEI-KEH WU ◽  
BO ZHOU
Keyword(s):  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Classical Trajectory ◽  
Rotational Excitation ◽  
Title Reaction ◽  
Vibrational Excitations ◽  
Product Vector ◽  
Good Agreement

The stereodynamics of the title reaction on the ground 1 1A′ potential energy surface (PES) has been studied using quasi-classical trajectory (QCT) method. Collision energy of 6.4 kcal/mol is considered, and vector properties including angular momentum alignment distributions and polarization-dependent differential cross-sections (PDDCS) of the product OH are presented. Furthermore, the influence of reagent rotational excitation and vibrational excitation on the product vector properties has also been studied in the present work. The results indicate that the distribution of the P(θr) and P(ϕr) are sensitively affected by the rotational and vibrational excitation. The rotational excitation decreases the degree of alignment and orientation, while vibrational excitation increases the degree of alignment and orientation. The PDDCS (2π/σ)(dσ20/dωt) and (2π/σ)(dσ22+/dωt) are sensitively influenced by rotational and vibrational excitations, while the PDDCS ((2π/σ)(dσ00/dωt)) and (2π/σ)(dσ21-/dωt) are not. The preference of forward scattering has been found from the results of PDDCS ((2π/σ)(dσ00/dωt)), which is in good agreement with the experimental results.

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