A quasi-classical trajectory (QCT) study of the H + OF reaction stereodynamics

2010 ◽  
Vol 88 (9) ◽  
pp. 893-897 ◽  
Author(s):  
Dan Zhao ◽  
Tian Yu Zhang ◽  
Tian Shu Chu
Keyword(s):  
Cross Sections ◽  
Relative Velocity ◽  
Collision Energy ◽  
Potential Surface ◽  
Excited Electronic State ◽  
Three Dimensional ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Angular Distributions ◽  
Angular Momenta

Based on the global three-dimensional adiabatic potential surface of the 13A′ excited electronic state (J. Chem. Phys. 2005, 123, 114310) of the OHF system, we investigated the H + OF → OH + F/HF + O reaction stereodynamics by using the quasi-classical trajectory (QCT) method. The four polarization-dependent differential cross sections (PDDCSs) and the three angular distributions P(θr), P([Formula: see text]), P(θr, [Formula: see text]) were calculated at a low collision energy of 0.48 eV for both product channels. The results indicated that the products are backward-scattering on the triplet state, and the product rotational angular momenta are aligned or oriented. Moreover, there is a remarkable difference between the polarization behaviors of the two product channels. Product orientation exhibited by the OH + F channel is found to be absent in the HF + O channel at this collision energy albeit the latter shows stronger alignment along the direction perpendicular to the reagent relative velocity k than OH + F.

INFLUENCE OF VIBRATIONAL EXCITATION AND COLLISION ENERGY ON THE STEREO DYNAMICS OF THE REACTIONS: N(4S)+H2(v = 0-3,j = 0) → NH(X3Σ-)+H

2012 ◽  
Vol 11 (04) ◽  
pp. 763-780 ◽  
Author(s):  
YONG-JIANG YU ◽  
DE-HUA WANG ◽  
SHU-XIANG FENG ◽  
WEN-ZE XIA
Keyword(s):  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Angular Distributions ◽  
Many Body ◽  
Initial State ◽  
Vector Correlations

Quasi-classical trajectory (QCT) calculations have been carried out to study the stereodynamics of the title reactions, using the double many-body expansion (DMBE) potential energy surface (PES) constructed by Poveda [Poveda LA, Varandas AJC, Phys. Chem. Chem. Phys.7:2867, 2005]. Vector correlations, such as the distributions of the polarization-dependent differential cross-sections (PDDCSs), the angular distributions of P(θr), P(ϕr), P(θr,ϕr), and the product alignment parameter P2( cos θr) are reported within the energy range of 25–140 kcal mol-1. The influences of the collision energy and the initial state-selected vibrational excitation are discussed in detail. In addition, Validity of the current QCT calculations is also examined and compared with the revelant results reported by Pascual et al. [Pascual RZ, Schatz GC, Lendvay G, Troya D, J. Phys. Chem. Aਠ106:4125, 2002].

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.

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.

Isotope Effect of the Stereodynamics for the Reactions N(4S)+HD→NH+D and N(4S)+HD→ND+H

2016 ◽  
Vol 878 ◽  
pp. 96-100
Author(s):  
Ya Hui Guo
Keyword(s):  
Isotope Effect ◽  
Cross Sections ◽  
Energy Surface ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Angular Distributions ◽  
Many Body ◽  
Generalized Polarization ◽  
Trajectory Calculations ◽  
Phys Chem Chem Phys

Quasi-classical trajectory calculations have been employed to investigate the influence of isotope effect on the stereodynamics of the title reactions N(4S)+HD→NH+D and N(4S)+HD→ND+H on the 4A" double many-body expansion (DMBE) potential energy surface (PES) newly constructed by L. A. Poveda et al. [Phys. Chem. Chem. Phys. 7 (2005) 2867]. The generalized polarization-dependent differential cross sections (PDDCSs) and the three angular distributions of P(θr), P(φr) and P(θr,φr) are presented and discussed. It is revealed isotope effect exert a substantial influence on the product polarizations.

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.

Effect of collision energy on cross sections and product alignments for the C(1D) + H2 (v = 0, j = 0) insertion reactions

2010 ◽  
Vol 88 (5) ◽  
pp. 453-457 ◽  
Author(s):  
Lihua Kang ◽  
Bin Dai
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Total Angular Momentum ◽  
Collision Energy ◽  
Energy Surface ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Insertion Reactions

Quasi-classical trajectory (QCT) calculations of total reaction probabilities and vibrationally state-resolved reaction probabilities at total angular momentum J = 0 as a function of collision energy for the C(1D) + H2 (v = 0, j = 0) reactions have been performed on an ab initio potential-energy surface [ J. Chem. Phys. 2001, 115, 10701]. In addition, the integral cross sections as a function of collision energy have been carried out for the same reaction. The product rotational alignments have also been calculated, which are almost invariant with respect to collision energies.

Vibrational excitation influence on the H + BrO → HBr + O reaction: a quasi-classical trajectory investigation

2015 ◽  
Vol 93 (6) ◽  
pp. 602-606 ◽  
Author(s):  
Yingying Zhang ◽  
Ying Shi ◽  
Tingxian Xie ◽  
Zerui Li ◽  
Zhan Hu ◽  
...  
Keyword(s):  
Cross Section ◽  
Rate Constant ◽  
Cross Sections ◽  
Collision Energy ◽  
Vibrational Excitation ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Reaction Probability ◽  
Generalized Polarization ◽  
Vibrational Levels

Quasi-classical trajectory calculations are employed to investigate the vibrational excitation effect on the scalar and vector properties of the H + BrO → HBr + O reaction using a X1A′ state ab initio potential energy surface (J. Chem. Phys. 2000, 113, 4598). The reaction probability, cross section, and rate constant are carried out with the effect of the collision energy (Ecol = 0.1–6 kcal/mol) and vibrational levels (v = 0–3). A significant vibrational dependency has been observed in the reaction probability and cross section at a relatively low collision energy area and has also been found in a low-temperature (T < 150 K) region of the rate constant. In addition, two product angular distributions, P(θr) and P(ϕr), and two generalized polarization-dependent differential cross sections, PDDCS00 and PDDCS20, are calculated as well. All of these scalar and vector properties have shown sensitive behaviors to the vibrational levels.

A quasi-classical trajectory study of the reagent initial rotation quantum state effect on the reaction He + T2+ → HeT+ + T using an improved ab initio potential energy surface

2012 ◽  
Vol 90 (2) ◽  
pp. 230-236 ◽  
Author(s):  
Ningjiu Zhao ◽  
Yufang Liu
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Number ◽  
Relative Velocity ◽  
Energy Surface ◽  
Rotational Quantum Number ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Positive Direction

In this work, we employed the quasi-classical trajectory (QCT) method to study the vector correlations and the influence of the reagent initial rotational quantum number j for the reaction He + T2+ (v = 0, j = 0–3) → HeT+ + T on a new potential energy surface (PES). The PES was improved by Aquilanti co-workers (Chem. Phys. Lett. 2009. 469: 26–30). The polarization-dependent differential cross sections (PDDCSs) and the distributions of P(θr), P([Formula: see text]r), and P(θr, [Formula: see text]r) are presented in this work. The plots of the PDDCSs provide us with abundant information about the distribution of the product angular momentum polarization. The P(θr) is used to describe the correlation between k (the relative velocity of the reagent) and j′ (the product rotational angular momentum). The distribution of dihedral angle P([Formula: see text]r) shows the k–k′–j′ (k′ refers to the relative velocity of the product) correlation. The PDDCS calculations illustrate that the product of this reaction is mainly backward scatter and it has the strongest polarization in the backward and sideways scattering directions. At the same time, the results of the P([Formula: see text]r) demonstrate that the product HeT+ tends to be oriented along the positive direction of the y axis and it tends to rotate right-handedly in planes parallel to the scattering plane. Moreover, the distribution of the P(θr) manifests that the product angular momentum is aligned along different directions relative to k. The direction of the product alignment may be perpendicular, opposite, or parallel to k. Moreover, our calculations are independent of the initial rotational quantum number.

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