Stereodynamics study of the O+ + D2 (υ = 0, j = 0–2) → OD+ + D reaction

2012 ◽  
Vol 90 (3) ◽  
pp. 256-261 ◽  
Author(s):  
Jiawu Chen ◽  
Xinguo Liu ◽  
Qinggang Zhang
Keyword(s):  
Cross Sections ◽  
Rotational Quantum Number ◽  
Classical Trajectory ◽  
Angular Distributions ◽  
Rotational Excitation ◽  
Title Reaction ◽  
Molecule Reaction ◽  
Quantum Numbers ◽  
Vector Correlations ◽  
Trajectory Method

The vector correlations between products and reagents for the ion–molecule reaction O+ + D2 → OD+ + D with different rotational quantum numbers (j = 0, 1, or 2) were explored theoretically using the quasi-classical trajectory method (QCT) on a Martìnez–Millán–González (MMG) surface. The three angular distributions P(θr), P([Formula: see text]), and P(θr,[Formula: see text]), as well as four polarization-dependent differential cross sections (PDDCSs) were calculated. The results indicate that a reagent’s rotational excitation greatly influences both the vector correlations of k–k′, k–j′, and k–k′–j′ and the PDDCSs of the title reaction, which means the reactivity is very sensitive to the rotational quantum number.

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.

Stereodynamics investigation of F + HO → HF + O(1D) on the ground singlet potential energy surface by means of the quasi-classical trajectory method

2014 ◽  
Vol 92 (3) ◽  
pp. 250-256 ◽  
Author(s):  
Dan Zhao ◽  
Xiaohu He ◽  
Wei Guo
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Collision Energy ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Classical Trajectory ◽  
Rotational Excitation ◽  
Title Reaction ◽  
Trajectory Method

The stereodynamics calculation of F + HO → HF + O(1D) was carried out using the quasi-classical trajectory method on the 11A′ potential energy surface provided by Gomez-Carrasco et al. (Chem. Phys. Lett. 2007, 435, 188). The effect of the collision energy, isotopic substitution, and different initial ro-vibrational states on the reaction is discussed. It is found that for the initial ground state of HO (v = 0, j = 0), the degree of the forward scattering and the product polarizations remarkably change as the collision energy varies. Isotopic effect leads to the increase of alignment and decrease of orientation of product rotational angular momentum. Moreover, the P(θr) distribution and P(φr) distribution change noticeably by varying the initial vibrational number. The initial vibrational excitation plays a more important role in the enhancement of alignment and orientation distribution of j′ for the title reaction. Although the influence of the initial rotational excitation effect on the aligned and oriented distribution of product is not stronger than that of the initial vibrational excitation effect, the initial rotational excitation makes the alignment of the product rotational angular momentum decrease to some extent. The probabilities show that the reactivity of the title reaction strongly depends on the initial vibrational state.

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.

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.

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].

USING THE QUASI-CLASSICAL TRAJECTORY METHOD TO STUDY THE F + H2 AND ITS ISOTOPIC VARIANTS: VECTOR CORRELATIONS

2011 ◽  
Vol 10 (01) ◽  
pp. 111-119 ◽  
Author(s):  
WANG PING
Keyword(s):  
Potential Energy ◽  
Cross Sections ◽  
Differential Cross ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Isotope Substitution ◽  
Vector Correlations ◽  
Trajectory Method ◽  
Mass Factor ◽  
Generalized Differential

The vector correlations between products and reagents for the reactions F + HH → HF + H , F + HD → HF + D and F + HT → HF + T , have been investigated using the quasi-classical trajectory (QCT) method on the Stark-Werner (SW) ab initio potential energy surface. The distribution P(θr) of angle between k′ and j′, the distribution P(ϕr) of dihedral angle denoting k-k′-j′ correlation are calculated. The polarization dependent generalized differential cross sections have also been studied. The evident influence of isotope substitution on the product polarization is revealed. This effect may be derived from the different mass factor of the three reactions and the barrier height of the F + H2 PES.

Seemingly Anomalous Angular Distributions in H + D2 Reactive Scattering

Science ◽  
2012 ◽  
Vol 336 (6089) ◽  
pp. 1687-1690 ◽  
Author(s):  
Justin Jankunas ◽  
Richard N. Zare ◽  
Foudhil Bouakline ◽  
Stuart C. Althorpe ◽  
Diego Herráez-Aguilar ◽  
...  
Keyword(s):  
Cross Sections ◽  
Collision Energy ◽  
Minimum Energy ◽  
Angular Distributions ◽  
Quantum Mechanical ◽  
Minimum Energy Path ◽  
Reactive Scattering ◽  
Rotational Excitation ◽  
Reaction Products ◽  
Trajectory Calculations

When a hydrogen (H) atom approaches a deuterium (D2) molecule, the minimum-energy path is for the three nuclei to line up. Consequently, nearly collinear collisions cause HD reaction products to be backscattered with low rotational excitation, whereas more glancing collisions yield sideways-scattered HD products with higher rotational excitation. Here we report that measured cross sections for the H + D2 → HD(v′ = 4, j′) + D reaction at a collision energy of 1.97 electron volts contradict this behavior. The anomalous angular distributions match closely fully quantum mechanical calculations, and for the most part quasiclassical trajectory calculations. As the energy available in product recoil is reduced, a rotational barrier to reaction cuts off contributions from glancing collisions, causing high-j′ HD products to become backward scattered.

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.

VECTOR CORRELATIONS AND PRODUCT POLARIZATIONS IN THE N(2D) + D2 → ND + D REACTIVE SYSTEM

2012 ◽  
Vol 11 (05) ◽  
pp. 1005-1018 ◽  
Author(s):  
SHANSHAN NIE ◽  
TIANSHU CHU
Keyword(s):  
Angular Distribution ◽  
Cross Sections ◽  
Energy Surface ◽  
Center Of Mass ◽  
Classical Trajectory ◽  
Reactive System ◽  
Angle Distribution ◽  
Polar Form ◽  
Generalized Polarization ◽  
Vector Correlations

The vector correlations between products and reagents of the N (2D) + D 2 reaction are investigated by employing quasi-classical trajectory (QCT) calculation on the accurate DMBE potential energy surface (PES) of the 2A″ state. Stereo-dynamic quantities, including the four generalized polarization-dependent differential cross-sections (PDDCSs), the angular distribution P(θr), the dihedral-angle distribution P(φr), as well as the product rotational angular distribution in the polar form of P(θr, φr), are calculated in the center-of-mass (CM) frame. The results indicate that the product rotational angular momentum j′ not only aligns along the y-axis, but also orients to the negative direction of the y-axis. The isotope effect in the context of chemical stereo-dynamics and influences of different versions of ground-state PESs on vector correlations are shown and discussed.

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