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Ba+HF(v,J)→BaF(v′,J′)+H反应的准经典轨线研究(英文)

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Chinese Journal of Chemical Physics 2002年第3期15卷 169-174页

作者：张鑫解廷献赵美玉韩克利中国科学院大连化学物理研究所分子反应动力学国家重点实验室大连116023

首次构造了放热反应Ba +HF(v ,J)→BaF(v′ ,J′) +H的LEPS势能面 ,并且进行了准经典轨线研究 .对于初始基态 ,和初始第一激发态的反应物HF ,计算得到的BaF产物态分布与实验吻合得比较好 .对产物取向的研究表明 ,反应体系的质量组合是... 详细信息

首次构造了放热反应Ba +HF(v ,J)→BaF(v′ ,J′) +H的LEPS势能面 ,并且进行了准经典轨线研究 .对于初始基态 ,和初始第一激发态的反应物HF ,计算得到的BaF产物态分布与实验吻合得比较好 .对产物取向的研究表明 ,反应体系的质量组合是产物取向的决定因素 .反应过程中 ,直接的提取反应和间接的插入反应是两种竞争的微观反应通道 ,这种竞争是由于在Ba原子进攻HF分子的时候 ,即使进攻方向偏离了HF共线的方向也不会引起能垒高度的明显增加 .

关键词：准经典轨线 LEPS势能面提取反应插入反应钡氟化氢反应机理

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S_3和S_4结构的从头算

原子与分子物理学报 1998年第S1期15卷 43-44页

作者：解廷献周雅君潘守甫吉林大学原子与分子物理研究所

主要使用分子轨道理论从头算的方法对Ｓ３和Ｓ４几何结构进行理论计算

关键词：几何结构优化 4结构稳定结构结构对称性同素异构体三重态分子轨道理论计算结果哈尔滨工业大学构型

F+HD→DF+H在中等碰撞能量下的反应立体动力学研究

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原子与分子物理学报 2020年第6期37卷 904-908页

作者：王晓驰解廷献大连交通大学机械工程学院大连116028 大连交通大学理学院大连116028

采用准经典轨线(QCT)方法计算了F+HD→DF+H反应体系的立体动力学.基于由Alexander等人开发的势能面(***.113(2000)11084),计算了该体系在碰撞能3.987Kcal/mol时的反应矢量相关性质,计算了极化微分反应截面(PDDCSs)随产物各振动量子数变... 详细信息

采用准经典轨线(QCT)方法计算了F+HD→DF+H反应体系的立体动力学.基于由Alexander等人开发的势能面(***.113(2000)11084),计算了该体系在碰撞能3.987Kcal/mol时的反应矢量相关性质,计算了极化微分反应截面(PDDCSs)随产物各振动量子数变量的变化.此外我们还计算了极角p(θ_r)、方位角p(φ_r),讨论了产物的矢量性质.计算结果验证了产物DF的前向散射性质,表明反应物转动量子数对该反应的矢量性有影响,同时本文也讨论了产物转动量子数j′的定向问题.

关键词：立体动力学准经典轨线前向散射

Theoretical Study of Reagent Rotational Excitation Effect on the Stereodynamics of H＋LiF→HF＋Li Reaction

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Chinese Journal of Chemical Physics 2014年第1期27卷 39-44,I0003页

作者：解廷献张莹莹石英金明星大连交通大学物理学院大连116028 吉林大学原子与分子物理研究所长春130012

The reagent rotational excitation effect on the stereodynamics of H＋LiF→HF＋Li is calcu-lated by means of the quasi-classical trajectory method on the Aguado-Paniagua2-potential energy surface （AP2-PES） constructed by Aguado et al. [J. Chem. Phys. 106, 1013 （1997）]. The angular distributions of vector correlations between products and reactants, P（？r） and P（Φr） are presented. Meanwhile, the four polarization-dependent generalized differential cross sections are computed. The results indicate that the reagent rotational quantum num-bers have impact on the vector properties of the title reaction. In addition, the reaction probability has been calculated as well.

关键词： Stereodynamics Quasi-classical trajectory Polarization-dependent generalized differential cross sections

The reagent vibrational excitation effect on the stereodynamics of the reaction O(~1D)+HBr→OH+Br

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Chinese Physics B 2013年第8期22卷 394-398页

作者：张莹莹石英解廷献金明星胡湛 Institute of Atomic and Molecular Physics Jilin University Department of Physics Dalian Jiaotong University

Calculations on the dynamics of the reaction O（ 1 D）＋ HBr --＋ OH Br are performed on the ab initio potential energy surfaces （PESs） of the ground state given by Peterson [Peterson K A J. Chem. Phys. 113 4598 （2000）] using the quasi classical trajectory （QCT） method. The product distribution of the dihedral angle, P （φr）, and that of the angle between k and j, P （Or）, are presented in three dimensions. Moreover, we also investigate the reagent vibrational excitation effects on the two polarization-dependent generalized differential cross sections （PDDCS）, PDDCS00 and PDDCS20, in the center- of-mass frame. The results indicate that the vector properties are sensitive to the reagent vibrational quantum number.

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

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EXCEL在计算平时成绩中的应用

教育教学论坛 2012年第35期 259-260页

作者：王晓驰解廷献大连交通大学理学院辽宁大连116028

平时成绩是学生总成绩的一个组成部分,每个学期末学生平时成绩的计算是一项主要而繁重的工作,不但计算过程繁琐而且容易出错。针对这些特点,笔者根据在实际工作中使用EXCEL计算成绩的经验,在本文中介绍了如何使用EXCEL自动计算学生平时... 详细信息

平时成绩是学生总成绩的一个组成部分,每个学期末学生平时成绩的计算是一项主要而繁重的工作,不但计算过程繁琐而且容易出错。针对这些特点,笔者根据在实际工作中使用EXCEL计算成绩的经验,在本文中介绍了如何使用EXCEL自动计算学生平时成绩,不但省时省力而且准确。由于可以借助模板,所以即使是对计算机和EXCEL不熟悉的老师同样可以使用,该方法也可以应用到机关测评的排名等领域。

关键词： EXCEL电子表格学生平时成绩模板

Quasiclassical-Trajectory Investigation on the Isotopic Effect of H(D)+LiF→H(D)F+Li(v=0-4,j=0) Reaction

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Chinese Physics Letters 2015年第9期32卷 162-166页

作者：解廷献张莹莹石英金明星 Department of Physics Dalian Jiaotong University Dalian 116028 Institute of Atomic and Molecular Physics Jilin University Changchun 130012 Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy Jilin University Changchun 130012

A quasi-classical trajectory （QCT） method is employed to investigate the scalar properties and vector correlations of H＋LiF→HF＋Li and D＋LiF→DF＋Li reactions. The collision energy （Ecol = 4-25 kcal//mol） and vibrational excitation effects （v = 0-4） are studied by using the Aguado-Paniagua2-potential energy surface （AP2-PES） [J. Chem. Phys. 107（1997） 10085]. The reaction probability, cross section and rate constant are calculated, which demonstrate obvious energy and vibrational excitation dependences in the probability, cross section, and a high-temperature region of the rate constant. In addition, two product angular distributions P（Or） and P（φr） are calculated to facilitate a deeper insight into vector correlations. The H＋LiF→HF＋Li and D＋LiF→DF＋Li reactions reveal strong isotopic effects. Moreover, these scalar and vector results of both the reactions show sensitive behaviors to the changes of vibrational levels and the collision energy.

关键词： LiF HF v D)F+Li

Theoretical prediction of energy dependence for D+BrO→DBr+O reaction:The rate constant and product rotational polarization

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Chinese Physics B 2015年第3期24卷 412-417页

作者：张莹莹解廷献李泽瑞石英金明星 Institute of Atomic and Molecular Physics Jilin University Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy Jilin University Department of Physics Dalian Jiaotong University

A quasi-classical trajectory（QCT） calculation is used to investigate the vector and scalar properties of the D ＋ Br O → DBr ＋ O reaction based on an ab initio potential energy surface（X1A state） with collision energy ranging from 0.1 kcal/mol to 6 kcal/mol. The reaction probability, the cross section, and the rate constant are studied. The probability and the cross section show decreasing behaviors as the collision energy increases. The distribution of the rate constant indicates that the reaction favorably occurs in a relatively low-temperature region（T 〈 100 K）. Meanwhile, three product angular distributions P（θr）, P（φr）, and P（θr, φr） are presented, which reflect the positive effect on the rotational angular momentum j＇ polarization of the DBr product molecule. In addition, two of the polarization-dependent generalized differential cross sections（PDDCSs）, PDDCS00 and PDDCS20, are computed as well. Our results demonstrate that both vector and scalar properties have strong energy dependence.

关键词： quasi-classical trajectory cross section rate constant product angular distributions

Quasi-classical trajectory investigation on the stereodynamics of Li + DF(v=1-6,j=0)→LiF+D reaction

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Chinese Physics B 2014年第12期23卷 143-147页

作者：张莹莹李淑娟石英解廷献金明星 Institute of Atomic and Molecular Physics Jilin University Department of Physics Dalian Jiaotong University

In this paper, the stereodynamics of Li ＋ DF → Li F ＋ D reaction is investigated by the quasi-classical trajectory（QCT）method on the ^2A＇ potential energy surface（PES） at a relatively low collision energy of 8.76 kcal/mol. The scalar properties of the title reaction such as reaction probability and cross section are studied with vibrational quantum number of v = 1–6. The product angular distributions P（θr） and P（φr） are presented in the same vibrational level range. Moreover, two polarization-dependent generalized differential cross sections（PDDCSs）, i.e., the PDDCS00 and PDDCS22＋are calculated as well. These stereodynamical results demonstrate sensitive behaviors to the vibrational quantum numbers.

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