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.

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.

scholarly journals The stereodynamics study on the isotopic substitution C + SH(D, T) → H(D, T) + CS reactions on the new HCS(X2A′ ) potential energy surface

2017 ◽  
Vol 95 (12) ◽  
pp. 1219-1224 ◽  
Author(s):  
Lu-Lu Zhang ◽  
Shou-Bao Gao ◽  
Yu-Zhi Song ◽  
Da-Guang Yue ◽  
Guo-Meng Chen ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Substitution Effect ◽  
Classical Trajectory ◽  
Distribution Functions ◽  
Isotopic Substitution ◽  
Angle Distribution ◽  
Reagent Molecule

The quasi-classical trajectory calculations are carried out to investigate the isotopic substitution effect on title reactions based on the recently developed, accurate potential energy surface of the HCS(X2[Formula: see text]) (Song, Zhang, et al. Sci. Rep. 6, 37734 (2016)). The total integral cross sections (ICSs) and vibrational state resolved ICSs are obtained for C + SH(D, T) → H(D, T) + CS reactions. In addition, differential cross sections and two angle distribution functions P(θr), P([Formula: see text]) at different collision energies are investigated. It is found that the peaks of P(θr) and P([Formula: see text]) become lower with the reagent molecule SH turning into SD and ST.

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.

INFLUENCE OF THE COLLISION ENERGY ON STEREODYNAMICS OF THE F + LiH (v = 0, j = 0) → LiF + H REACTION

2011 ◽  
Vol 10 (04) ◽  
pp. 401-410
Author(s):  
TAO WANG ◽  
XIANGYANG MIAO
Keyword(s):  
Angular Momentum ◽  
Angular Distribution ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Dihedral Angle ◽  
Collision Energy ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Angle Distribution ◽  
Title Reaction

The stereodynamics of the title reaction based on the ground 2A′ potential energy surface (PES) has been investigated using the method of the quasi-classical trajectory (QCT) at different collision energies (23 kcal/mol, 35 kcal/mol and 46 kcal/mol). The vector properties of the angular momentum (described by the distribution of K - J′P(θr), the dihedral angle distribution of K - K′ - J′P(φr) and the angular distribution P(θr, ϕr)) and the four PDDCSs [(2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21-/dωt)] of the product LiF at each collision energy have been presented, respectively. Further, the collision energy effects on the behavior of the product LiF have been discussed and studied.

Theoretical study of the stereo-dynamics of the H + HeH+(v = 0, j = 0) → H2+ + He reaction

2010 ◽  
Vol 88 (12) ◽  
pp. 899-904 ◽  
Author(s):  
Juanjuan Lv ◽  
Xinguo Liu ◽  
Jingjuan Liang ◽  
Haizhu Sun
Keyword(s):  
Reaction Mechanism ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Theoretical Study ◽  
Classical Trajectory ◽  
Direct Reaction ◽  
Generalized Polarization ◽  
Product Molecule ◽  
Out Of Plane

Theoretical study of the stereo-dynamics of the reaction, H + HeH+ (v = 0,  j = 0) → H 2+  + He, have been performed with quasi-classical trajectory (QCT) method at different collision energies on a new ab initio potential energy surface. The distributions of P(θr), P(ϕr) and four generalized polarization-dependent differential cross-sections have been calculated. The results indicate that both the orientation and alignment of the rotational angular momentum are impacted by collision energies. With the collision energy increases, the rotation of the product molecule has a preference of changing from the “in-plane” reaction mechanism to the “out-of-plane” mechanism. Although the reaction is mainly dominated by the direct reaction mechanism, the indirect mechanism plays a role while the collision energy is very low.

STEREODYNAMICS AND ISOTOPE EFFECTS FOR THE REACTION N + NH → N2 + H

2012 ◽  
Vol 11 (01) ◽  
pp. 87-97 ◽  
Author(s):  
YINGYING CHEN ◽  
MEIYU ZHAO
Keyword(s):  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Isotope Effects ◽  
Classical Trajectory ◽  
Many Body ◽  
Generalized Polarization ◽  
Dependency Relationship ◽  
Energy Dependency ◽  
Isotopic Effects

Quasi-Classical Trajectory (QCT) calculations have been carried out to study the stereodynamics of the reactions N + NH → N 2 + H and isotopic effects on the product polarization at collision energies of 10.0 kcal/mol and 25.0 kcal/mol which proceed on the Double-Many-Body-Expansion (DMBE) potential energy surface. The distribution of dihedral angle P(ϕr), and the distribution of angle between k and j′, P(θr) are discussed in detail. Furthermore, four generalized polarization dependent differential cross sections (PDDCSs) (2π/σ)(dσ00/dω), (2π/σ)(dσ20/dω), (2π/;σ)(dσ22+/dω), and (2π/σ)(dσ21 -∕dω) are presented. The results reveal that isotope effect plays an important role for P(ϕr) and P(θr) distribution, and the PDDCSs exhibit similar collision energy dependency relationship at low and high collision energies.

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.

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.

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.

EFFECT OF THE REACTANT ALIGNMENT ON STEREODYNAMICS FOR THE REACTION F + OH

2011 ◽  
Vol 10 (04) ◽  
pp. 531-539 ◽  
Author(s):  
JUAN ZHAO
Keyword(s):  
Potential Energy ◽  
Triplet State ◽  
Cross Sections ◽  
Differential Cross ◽  
Energy Surface ◽  
Theoretical Foundation ◽  
Incident Angle ◽  
Center Of Mass ◽  
Classical Trajectory ◽  
Adiabatic Potential Energy Surface

Quasi-classical trajectory (QCT) calculations are performed for the reaction F + OH → HF + O based on the adiabatic potential-energy surface (PES) of the 13A″ triplet state. The reaction probability as a function of incident angle has been presented. The differential cross sections (DCSs), the distribution of angle between k and j′, P(θr) and the distribution of dihedral angle denoting k – k′ – j′ correlation, P(ϕr) have also been calculated at the different incident angles in the center-of-mass (CM) frame, respectively. The effects of reactant alignment on stereodynamics of the reaction are firstly revealed, which provides the theoretical foundation for the related experiment and enriches the theories of the stereodynamics.

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