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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

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

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

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

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：张勇姜成果 Department of Physics Tonghua Normal University

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

高超声速热化学非平衡流动双温度模型的精度研究

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Acta Mechanica Sinica 2023年第2期39卷 126-137页

作者：王小永洪启臻胡远孙泉华 State Key Laboratory of High Temperature Gas Dynamics Institute of MechanicsChinese Academy of SciencesBeijing 100190China School of Engineering Science University of Chinese Academy of SciencesBeijing 100049China

由于一些经验性的假设,高超声速热化学非平衡流动模拟中广泛使用的双温度模型包含很大的不确定性.为了克服传统双温度模型的缺陷,本文基于修正Marrone-Treanor model的方法建立了修正的Macheret-Fridman model.一些典型的算例被用来验... 详细信息

由于一些经验性的假设,高超声速热化学非平衡流动模拟中广泛使用的双温度模型包含很大的不确定性.为了克服传统双温度模型的缺陷,本文基于修正Marrone-Treanor model的方法建立了修正的Macheret-Fridman model.一些典型的算例被用来验证上述修正模型和广泛采用的双温度模型的精度.此外,本文重点分析和讨论了修正模型预测精度提高的原因.研究结果表明,基于Marrone-Treanor model的修正方法可以推广至传统的双温度模型中,并显著提高其预测精度.此外,精确模拟高超声速热化学非平衡流动需要考虑三个方面的因素:离解速率、振动-离解耦合作用以及非Boltzmann效应.非Boltzmann效应降低了离解速率和振动导致的离解能变化.对比而言,离解速率的影响大于非Boltzmann效应导致的离解能的变化.为了提高传统双温度模型的预测精度,未来工作可以主要集中在提高离解速率的精度上面.

关键词： Nonequilibrium flow Two-temperature model quasi-classical trajectory Non-Boltzmann effect Vibration-dissociation couplingeffect

Effect of ro-vibrational excitation of NeH^+ on the stereodynamics for the reactions H+NeH^+(v=1-3,j=1,3,5) →H_2^++Ne

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Chinese Physics B 2013年第2期22卷 524-530页

作者：尹淑慧邹静涵郭明星李磊许雪松高宏车丽 Department of Physics Dalian Maritime University Environmental Science and Engineering College Dalian Maritime University

The stereodynamics of the abstraction reaction H^＋ NeH^＋（v = 1-3,j = 1,3,5） → H2^＋＋ Ne is studied theoretically with a quasi-classical trajectory method on a new ab initio potential energy surface [ S J,Zhang P Y,Han K L and He G Z 2012 ***.132 014303].The effects of vibrational and rotational excitation of reagent molecules on the polarization of the product are *** reaction cross sections,the distributions of P（θr）,P（φr）,and polarizationdependent differential cross sections（PDDCSs） are *** obtained cross sections indicate that the title reaction is a typical barrierless atom（ion）-ion（molecule） *** initial vibrational excitation and rotational excitation of reagent molecules have distinctly different influences on stereodynamics of the title reaction,and the possible reasons for the differences are presented.

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