排序方式: 共有14条查询结果,搜索用时 15 毫秒
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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 (J. Chem. Phys. 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、方位角,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. 相似文献
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We investigate the influence of reagent vibration on the stereodynamics of the title reaction by the quasi-classical trajectory on the Aguado-Paniagua2-potential energy surface developed by Aguado et al.(J.Chem.Phys.1997 106 1013).The cross sections and reaction probability as functions of the reagent vibration are calculated in the centre-ofmass frame.The product angular distributions of p(θr),p(φr),and p(θr,φr),which reflect the vector correlation,are also presented and discussed.The results indicate that the vector properties are sensitively affected by the vibrational excitation. 相似文献
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使用三维含时波包方法在两个势能面上研究了Cl+H2(D2)反应.所使用的两个势能面都是从CW(Capecchi和Wener)势能面得到的,第一个是CW势能面的基态面加自旋轨道耦合修正,第二个是CW势能面的基态面没有自旋轨道耦合修正.在这两个势能面上得到了碰撞能从0.1到1.4 eV的积分截面以及反应几率.对于Cl与D2反应,考虑自旋轨道耦合后由于势垒高度的增加反应截面向高能处有一个平移,但Cl与H2反应在低能处的反应活性反而增大了,原因是虽然自旋轨道耦合效应增加了势垒高度,同时减小了势垒宽度,隧道效应更加明显,而隧道效应在低能处起着比较重要的作用,所以反应活性比较大.当碰撞能大于0.7 eV时,没有考虑自旋轨道耦合时势垒高度较低,因而反应活性较大. 相似文献
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Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + Br O → O + HBr reaction 下载免费PDF全文
Quasi-classical trajectory(QCT) studies on the stereodynamics of H + Br O → 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)( dσ00/ dωt)(PDDCS00) and(2π /σ)( dσ20/ dωt)(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(φr),are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases. 相似文献
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Theoretical prediction of energy dependence for D+BrO→DBr+O reaction:The rate constant and product rotational polarization 下载免费PDF全文
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. 相似文献
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We investigate the influence of reagent vibration on the stereodynamics of the title reaction by the quasi-classical trajectory on the Aguado-Paniagua2-potential energy surface developed by Aguado et al. (J. Chem. Phys. 1997 106 1013). The cross sections and reaction probability as functions of the reagent vibration are calculated in the centre-of-mass frame. The product angular distributions of p(θr), p(φr), and p(θr, φr), which reflect the vector correlation, are also presented and discussed. The results indicate that the vector properties are sensitively affected by the vibrational excitation. 相似文献
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Quasi-classical trajectory investigation on the stereodynamics of Li + DF(v=1-6,j=0)→LiF+D reaction 下载免费PDF全文
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. 相似文献
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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.而且低的反应物平动能倾向于提取反应而高的HF振动激发会导致插入反应. 相似文献