A QUASI-CLASSICAL TRAJECTORY STUDY ON STEREODYNAMICS OF THE F + HCl (v = 0, j = 0) → HF + Cl REACTION

2012 ◽  
Vol 11 (03) ◽  
pp. 663-674 ◽  
Author(s):  
XIAN-FANG YUE ◽  
PEI FENG
Keyword(s):  
Angular Momentum ◽  
Cross Sections ◽  
Ground State ◽  
Energy Surface ◽  
Center Of Mass ◽  
Classical Trajectory ◽  
Polar Coordinates ◽  
Angular Distributions ◽  
Title Reaction ◽  
Mass Frame

Quasiclassical trajectory (QCT) calculations for the title reaction are carried out by employing the recent developed accurate potential energy surface of the 12A′ ground state. Two angular distributions, P(θr) and P(ϕr), with θr, ϕr being the polar angles of the product angular momentum, and two commonly used polarization dependent differential cross sections, (2π/σ)(dσ00/dωt) and (2π/σ)(dσ20/dωt), with ωt being the polar coordinates of the product velocity, are generated in the center-of-mass frame. It was found that the product rotational angular momentum j′ is not only aligned, but also oriented along the negative direction of y-axis. We also investigated the product state distributions in the present work, and found that the vibrational and rotational state distributions are inverted. Influences of collision energies on the product polarization and state distributions are also shown and discussed.

THEORETICAL STUDY OF THE STEREO-DYNAMICS OF THE REACTION O + HCl → ClO + H

2011 ◽  
Vol 10 (01) ◽  
pp. 1-7 ◽  
Author(s):  
QIANG WEI ◽  
YING KE XIE ◽  
WEN LIN FENG
Keyword(s):  
Angular Momentum ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Theoretical Study ◽  
Center Of Mass ◽  
Classical Trajectory ◽  
Title Reaction ◽  
Mass Frame ◽  
Product Vector

Quasi-classical trajectory (QCT) method is used to study the stereo-dynamics of the title reaction on the ground 1 1A′ potential energy surface (PES). Differential cross-sections (DCSs) and alignments of the product rotational angular momentum for the reaction are reported. The influence of collision energy on the product vector properties is also studied in the present work. The distribution of angle between k and j′, P(θr), the distribution of dihedral angle denoting k-k′-j′ correlation, P(ϕr) ⋅ (2π/σ)( d σ00/ d ωt), (2π/σ)( d σ20/ d ωt), (2π/σ)( d σ22+/ d ωt) and (2π/σ)(dσ21-/dωt) have been calculated in the center of mass frame, respectively.

THE STEREODYNAMICS STUDY OF THE C(3P) + OH (X2 Π) → CO(X1Σ+) + H(2S) REACTION

2010 ◽  
Vol 09 (05) ◽  
pp. 935-943 ◽  
Author(s):  
PENG SONG ◽  
YONG-HUA ZHU ◽  
JIAN-YONG LIU ◽  
FENG-CAI MA
Keyword(s):  
Angular Momentum ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Center Of Mass ◽  
Title Reaction ◽  
High Collision Energy ◽  
Dependency Relationship ◽  
Energy Dependency ◽  
Mass Frame

The stereodynamics of the title reaction on the ground electronic state X2A' potential energy surface (PES)1 has been studied using the quasiclassical trajectory (QCT) method. The commonly used polarization-dependent differential cross-sections (PDDCSs) of the product and the angular momentum alignment distribution, P(θr) and P(Φr), are generated in the center-of-mass frame using QCT method to gain insight of the alignment and orientation of the product molecules. Influence of collision energy on the stereodynamics is shown and discussed. The results reveal that the distribution of P(θr) and P(Φr) is sensitive to collision energy. The PDDCSs exhibit different collision energy dependency relationship at low and high collision energy ranges.

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.

The dynamics of the Br + HgBr (v = 0, j = 0) → Br2 + Hg reaction based on quasi-classical trajectory calculations

2018 ◽  
Vol 96 (8) ◽  
pp. 926-932 ◽  
Author(s):  
Guan-Qing Ren ◽  
Ai-Ping Fu ◽  
Shu-Ping Yuan ◽  
Tian-Shu Chu
Keyword(s):  
Angular Momentum ◽  
Cross Sections ◽  
Relative Velocity ◽  
Total Angular Momentum ◽  
Collision Energy ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Title Reaction ◽  
Trajectory Calculations ◽  
Angular Momentum Quantum Number

To investigate the dynamics mechanism of the Br + HgBr → Br2 + Hg reaction, the quasi-classical trajectory calculations are performed on Balabanov’s potential energy surface (PES) of ground electronic state. Both the scalar and vector properties are investigated to recognize the dynamics of the title reaction. Reaction probability for the total angular momentum quantum number J = 0 is determined at the collision energies (denoted as Ec) in a range of 1–25 kcal/mol, and the product vibrational distributions are given and compared between Ec = 20 and 40 kcal/mol. Other calculation values characterizing product polarizations including polarization-dependent differential cross sections (PDDCSs), distributions of P(θr), P([Formula: see text]), and P(θr, [Formula: see text]), are all discussed and compared between the two different collision energies in detail to analyze the alignment and orientation characteristics. It is revealed that the products prefer forward scattering and the PDDCSs are anisotropic in the whole range of the scattering angle. The product rotational angular momentum j′ shows a tendency to align perpendicular to the reagent relative velocity k. In fact, the product polarization of the title reaction is weak at both collision energies. In terms of horizontal comparison, the alignment is slightly stronger but the orientation is even less remarkable at higher collision energy.

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.

QUASICLASSICAL TRAJECTORY STUDY OF PRODUCT POLARIZATIONS IN THE H(2S) + NH → N(4S) + H2 REACTION

2012 ◽  
Vol 11 (06) ◽  
pp. 1297-1310 ◽  
Author(s):  
LIN LI ◽  
SHUNLE DONG
Keyword(s):  
Angular Momentum ◽  
Cross Sections ◽  
Differential Cross ◽  
Ground State ◽  
Calculation Method ◽  
Collision Energy ◽  
Potential Surface ◽  
Angular Distributions ◽  
Title Reaction ◽  
Energy Dependent

Based on the DMBE potential surface of the 4 A ″ ground-state, the product rotational polarizations in the title reaction are studied by using quasiclassical trajectory (QCT) calculation method. Three angular distributions of P(θr), P(Φr), P(θr, Φr) and the four polarization-dependent differential cross sections (PDDCSs) were calculated for the collision energy range of 1–20 kcal/mol. The results revealed that the product is backward-scattering and the product rotational angular momentum j′ is aligned and oriented. With the increment of collision energy, the degree of the product alignment and orientation is enhanced, showing the collision energy-dependent behaviors of the product polarizations.

QUASICLASSICAL TRAJECTORY STUDY OF STEREODYNAMICS FOR THE REACTIONS Li+HF/DF/TF

2013 ◽  
Vol 12 (03) ◽  
pp. 1350008
Author(s):  
JIE CHENG ◽  
XIAN-FANG YUE
Keyword(s):  
Angular Momentum ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Center Of Mass ◽  
Angular Distributions ◽  
Direct Reaction ◽  
Generalized Polarization ◽  
State 1 ◽  
Rotational Angular Momentum

Stereodynamics of the reaction Li + HF (v = 0,j = 0) → LiF + H and its isotopic variants on the ground electronic state (12A′) potential energy surface (PES) are studied by employing the quasiclassical trajectory (QCT) method. At a collision energy of 2.2 kcal/mol, product rotational angular momentum distributions, P(θr) and P(ϕr), are calculated in the center-of-mass (CM) frame. The results demonstrate that the product rotational angular momentum j′ is not only aligned along the direction perpendicular to the reagent relative velocity vector k, but also oriented along the negative y-axis. The four generalized polarization-dependent differential cross sections (PDDCSs) are also computed. The PDDCS00 distribution shows a sideways scattering for the reaction Li + HF and a strongly backward scattering for the reaction Li + DF . However, it displays both the forward and backward scatterings for the reaction Li + TF . These features demonstrate that the Li + HF and Li + DF reactions proceed predominantly through the direct reaction mechanism. However, the Li + TF reaction undergoes both the direct and indirect reaction mechanisms. The PDDCS21- distribution indicates that the product angular distributions are anisotropic.

THEORETICAL STUDY OF THE STEREODYNAMICS OF THE N(4S) + D2 → ND + D REACTION ON THE DMBE SURFACE

2013 ◽  
Vol 12 (02) ◽  
pp. 1250110
Author(s):  
YA-HUI GUO ◽  
FENG-YUN ZHANG
Keyword(s):  
Angular Distribution ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Theoretical Study ◽  
Isotope Effects ◽  
Center Of Mass ◽  
Polar Coordinates ◽  
Mass Frame ◽  
Trajectory Method

Utilizing the quasiclassical trajectory method, the product rotational polarization of the reaction N(4S) + D2 → ND + D has been calculated at different collision energies on the DMBE potential energy surface [Poveda LA et al., Phys Chem Chem Phys7:2867, 2005]. The distribution of the angle between k and j′, P(θr), the distribution of dihedral angle denoting k–k′–j′ correlation, P(ϕr), as well as the angular distribution of product rotational vectors in the form of polar plots P(θr, ϕr) are calculated. In addition, the four commonly used polarization-dependent differential cross sections, dσ00/dωt, dσ20/dωt, dσ22+/dωt, and dσ21-/dωt with ωt being the polar coordinates of the product velocity k′, are calculated in the center-of-mass frame. The effects of the collision energy on the product polarization are presented and discussed. In comparison with the result of Yu et al. [Yu YJ et al., Chin Phys B20:123402, 2011], significant isotope effects on the stereodynamics of N(4S) + D2(H2) → ND(H) + D(H) have also been revealed.

Energy-dependent stereodynamics for the H(2S)+NH(X3)→H2(X1Σg+)+N(4S) reaction on the improved ZH potential energy surface

2013 ◽  
Vol 91 (6) ◽  
pp. 387-391 ◽  
Author(s):  
Cui-Xia Yao ◽  
Guang-Jiu Zhao
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Center Of Mass ◽  
Classical Trajectory ◽  
Rotational Alignment ◽  
Title Reaction ◽  
Calculation Results ◽  
Generalized Differential

In this work, quasi-classical trajectory (QCT) calculations have been first carried out for the title reaction on a new global potential energy surface for the lowest quartet electronic state, 4A″. The average rotational alignment factor [P2(j'·k)] as a function of collision energy and the two commonly used polarization dependent generalized differential cross sections PDDCS00, PDDCS20, have been calculated in the center-of-mass (CM) frame, separately. Three angular distributions, P(θr), P(φr), and P(θr, φr) are also calculated to gain insight into the alignment and the orientation of the product molecules. Calculations show that the average rotational alignment factor on the ZH PES is almost invariant with collision energies. The distributions of P(θr) and P(φr) derived from the title reaction indicate that the product polarization is strong. Validity of the QCT calculation has been examined and proven in the comparison with the quantum-wave-packet calculation results. Comparisons with available quasi-classical trajectory results are made and discussed.

Effect of vibrational and rotational excitation on the stereodynamics of the C(1D) + H2 (v, j) → CH + H reaction

2011 ◽  
Vol 89 (10) ◽  
pp. 1283-1288
Author(s):  
Li-hua Kang ◽  
Shan-zheng Zhang ◽  
Mingyuan Zhu ◽  
Bin Dai
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Rotational Excitation ◽  
Title Reaction ◽  
Product Vector

The stereodynamics of the title reaction on the ab initio1A′ potential energy surface (PES) (B. Bussery-Honvault, P. Honvault, and J.-M. Launay. 2001. J. Chem. Phys. 115: 10701) at a collision energy of 16 kJ/mol have been studied using quasi-classical trajectory (QCT) method. Vector properties including angular momentum alignment parameters and four polarization-dependent differential cross sections (PDDCS) of the product CH are presented. Furthermore, the influence of reagent vibrational and rotational excitations on the product vector properties have also been studied in the present work. The calculated results indicate that the angle distributions of the CH product are mainly dominated by backward–forward scattering.

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