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Chinese Physics B 2014年第4期23卷 240-245页

作者：王允辉肖传云邓开明陆瑞锋 Department of Applied Physics Nanjing University of Science and Technology

The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory （QCT） method on the 11At potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P（φr ）, P（θr）, P（θr, φr）, and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D.

关键词： quasi-classical trajectory stereodynamics isotope effects product polarization

quasi-classical trajectory study of collision energy effect on the stereodynamics of H + Br O → O + HBr reaction

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Chinese Physics B 2015年第4期24卷 175-179页

作者：解廷献张莹莹石英李泽瑞金明星 Department of Physics Dalian Jiaotong University Institute of Atomic and Molecular Physics Jilin University

quasi-classical trajectory （QCT） studies on the stereodynamics of H ＋ BrO → O＋ HBr reaction have been performed on the X1A＇ state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phys. 113 4598] in a collision energy range from 0 kcal/mol to 6 kcal/mol. Two of the polarization-dependent generalized differential cross sections （PDDCSs）, （2π/σ）（dσ 00/d ω）（PDDCSoo） and （2π/σ）（dσ20/doh）（PDDCS20） are considered. The rotational polarizations of these products show sensitive behaviors to the calculated collision energy range. Furthermore, in order to gain more knowledge about vector correlations, the product angular distribution, P（θr）, and the dihedral angle, P （Фr）, are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.

关键词： quasi-classical trajectory stereodynamics polarization-dependent generalized differential cross sections

quasi-classical trajectory study of the stereodynamics of a Ne+H_2^+→NeH^++H reaction

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Chinese Physics B 2011年第8期20卷 185-191页

作者：葛美华郑雨军 School of Physics Shandong University

We have carried out a quasi-classical trajectory calculation for the reaction ofNe ＋ H2＋（v = 0, j = 1） → NeH＋＋ H on the ground state （12AI） using the LZHH potential energy surface constructed by L/i et al. [Lu S J, Zhang P Y, Han K L and He G Z 2010 J. Chem. Phys. 132 014303]. Differential cross sections at many collision energies indicate that the reaction is dominated by forward-scattering. In addition, the Nell＋ product shows rotationally hot and vibrationally cold distributions. Stereodynamical results indicate that the products are strongly polarized in the direction perpendicular to the scattering plane and that the products rotate mainly in planes parallel to the scattering plane.

关键词： quasi-classical trajectory stereodynamics product vibrational distribution product ro-tational distribution

quasi-classical trajectory approach to the O(~1D)+HBr→OH+Br reaction stereo-dynamics on X^1A'potential energy surface

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Chinese Physics B 2011年第12期20卷 210-216页

作者：李红郑斌尹吉庆孟庆田 College of Physics and Electronics Shandong Normal University

The vector properties of reaction O（1D）＋HBr→OH＋Br on the potential energy surface （PES） of X1A＇ ground singlet state are studied by using the quasi-classical trajectory （QCT） theory. The polarization-dependent differential cross sections （PDDCSs）, the average rotational alignment factor （P 2 （j＇- k）〉, as well as the distributions reflecting vector correlations are also computed. The analysis of the results shows that the alignment and the orientation distribution of the rotation angular momentum vector of product molecule OH is influenced by both the effect of heavy-light heavy （HLH） type mass combination and the deep well of PES.

关键词： product polarization O+HBr reaction quasi-classical trajectory vector correlation

quasi-classical trajectory Investigation of H+SO_(2)→OH+SO Reaction on Full-Dimensional Accurate Potential Energy Surface

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Chinese Journal of Chemical Physics 2021年第6期34卷 649-658,I0001页

作者： Jie Qin Jia Li Jun Li School of Chemistry and Chemical Engineering&Chongqing Key Laboratory of Theoretical and Computational Chemistry Chongqing UniversityChongqing 401331China

The reaction H+SO_(2)→OH+SO is important in the combustion and atmospheric chemistry,as well as the interstellar *** also represents a typical complex-forming reaction with deep complexes,serving as an ideal candidate for testing various kinetics theories and providing interesting reaction dynamical *** this work,we reported a quasiclassical trajectory study of this reaction on our previously developed accurate full-dimensional potential energy *** experimental thermal rate coefficients over the temperature range 1400 K≤T≤2200 K were well *** the reactant SO_(2)being sampled at the ground ro-vibrational state,the calculated integral cross sections increased slightly along the collision energy ranging from 31.0 kcal/mol to 40.0 kcal/mol,and then became essentially flat at the collision energy within 40.0−55.0 kcal/*** product angular distributions are almost symmetric with nearly identical backward-forward double peak *** products OH and SO vibrational state distributions were also analyzed.

关键词： Reaction dynamics quasi-classical trajectory Potential energy surface Kinetics HOSO complex

The stereodynamic properties of the F+HO(v,j) → HF+O reaction on^1 A' and ~3A' potential energy surfaces by quasi-classical trajectory calculations:Initial excitation effect(v=1-3, j=0 and v= 0, j=1-3)

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Chinese Physics B 2013年第6期22卷 330-337页

作者：赵丹楚天舒郝策 School of Chemical Engineering Dalian University of Technology State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChinese Academy of Sciences Institute for Computational Sciences and Engineering Laboratory of New Fiber Materials and Modern Textilethe Growing Base for State Key LaboratoryQingdao University

The stereodynamic properties of the F ＋ HO （v, j） reaction are explored by quasi-classical trajectory （QCT） calculations performed on the 1At and 3At potential energy surfaces （PESs）. Based on the polarization-dependent differential cross sections （PDDCSs） and the angular distributions of the product angular momentum with the reactant at different values of initial v or j, the results show that the product scattering and product polarization have strong links with initial vibrationalrotational numbers of v and j. The significant manifestation of the normal DCSs is that the forward scattering gradually becomes predominant with the initial vibrational excitation increasing, and the scattering angle of the HF product taking place on the 3At potential energy surface is found to be more sensitive to the initial value of v. The product orientation and alignment are strongly dependent on the initial rovibrational excitation effect. With enhancement in the initial rovibrational excitation effect, there is an overall decrease in the product orientation as well as in the product alignment either perpendicular to the reagent relative velocity vector k or along the direction of the y axis, for which the initial rotational excitation effect is much more noticeable than the vibrational excitation effect. Moreover, the initial rovibrational excitation effect on the product polarization is more pronounced for the 3At potential energy surface than for the 1At potential energy surface.

关键词： stereodynamics quasi-classical trajectory rotational excitation vibrational excitation

Dynamics of the Au+H2 reaction by time-dependent wave packet and quasi-classical trajectory methods

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Chinese Physics B 2019年第12期28卷 142-147页

作者： Yong Zhang Chengguo Jiang Department of Physics Tonghua Normal UniversityTonghua 134002China

Dynamics of the Au + H2 reaction are studied using time-dependent wave packet(TDWP) and quasi-classical trajectory(QCT) methods based on a new potential energy surface [Int. J. Quantum Chem. 118 e25493(2018)]. The dynamic properties such as reaction probability, integral cross section, differential cross section and the distribution of product are studied at state-to-state level of theory. Furthermore, the present results are compared with the theoretical studies *** results indicate that the complex-forming reaction mechanism is dominated in the reaction in the low collision energy region and the abstract reaction mechanism plays a dominant role at high collision energies. Different from previous theoretical calculations, the side-ways scattering signals are found in the present work and become more and more apparent with increasing collision energy.

关键词： reaction probability integral cross section time-dependent wave packet quasi-classical trajectory

Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method

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Chinese Physics B 2012年第12期21卷 198-203页

作者：白孟孟葛美华杨欢郑雨军 School of Physics Shandong University

Bai Meng-Meng, Ge Mei-Hua, Yang Huan, and Zheng Yu-Jun School of Physics, Shandong University, J/nan 250100, China The quasi-classical trajectory （QCT） method is used to study the H＋HS reaction on a newly built potential energy surface （PES） of the triplet state of H2S （3AH） in a collision energy range of 0-60 kcal/mol. Both scalar properties, such as the reaction probability and the integral cross section （ICS）, and the vector properties, such as the angular distribution between the relative velocity vector of the reactant and that of the product, etc., are investigated using the QCT method. It is found that the ICSs obtained by the QCT method and the quantum mechanical （QM） method accord well with each other. In addition, the distribution for the product vibrational states is cold, while that for the product rotational states is hot for both reaction channels in the whole energy range studied here.

关键词： quasi-classical trajectory integral cross section scalar properties vector properties

quasi-classical trajectory Study of the Intramolecular Isotope Effect in the Reaction O（3p）＋H2/HD

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Chinese Journal of Chemical Physics 2009年第5期22卷 523-528,I0002页

作者： Qiang Wei Xing Li Tie Li Department of Applied Physics Chongqing University of Technology Chongqing 400050 China School of Physics and Optoelectronic Technology Dalian University of Technology Dalian 116024 China

Theoretical studies of the dynamics of the reactions O（3p）＋H2/HD（ν=0, j=0）→OH＋H have been performed with quasi-classical trajectory method （QCT） on an ab initio potential surface for the lowest triplet electronic state of H2O（aA＂）. The QCT-calculated integral cross sections are in good agreement with the earlier time-dependent quantum mechanics results. The state-resolved rotational distributions reveal that the product OH rotational distributions for O＋HD have a preference for populating highly internally excited states compared with the O＋H2 reaction. Distributions of differential cross sections show that directions of scattering are strongly dependent on the choice of quantum state. The polarization dependent generalized differential cross-sections and the distributions were calculated and a pronounced isotopic effect is revealed. The calculated results indicate that the product polarization is very sensitive to the mass factor.

关键词： quasi-classical trajectory Isotope effect Alignment Orientation

Investigation of isotope effects of dynamic properties for H(D) + OF reactions by the quasi-classical trajectory method

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Chinese Physics B 2010年第6期19卷 272-276页

作者：赵娟许燕孟庆田 College of Physics and Electronics Shandong Normal University

quasi-classical trajectory （QCT） calculations are employed to study the dynamic properties for H（D）＋OF reactions on the adiabatic potential energy surface （PES） of the 1^3A″ triplet state. Obvious differences between the reaction probabilities for J=0, integral cross sections for J≠0, branch ratios of the product and internuclear distances as well as product rotational alignments between the title reactions axe found. These differences are attributed mainly to the different reduced masses of the reactants and the different zero-point energies （ZPEs） of the transition state.

关键词： isotope effects H(D)+OF reactions quasi-classical trajectory