采用准经典轨线和量子散射理论研究碰撞反应的矢量和标量性质
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摘要
分子反应动力学是从原子、分子层次出发研究化学反应微观动态和机理的科学。近几十年来，随着实验技术和理论计算方法的互相影响，互相促进，分子反应动力学研究已取得很大进展，并深入到态—态化学反应过程的研究。化学反应动力学研究的目的就是理解反应过程本身，立体化学动力学是理解化学反应过程中的一个重要手段。
本文在引言中简要介绍了分子反应动力学和立体动力学的发展与研究现状，同时介绍了在分子反应动力学和立体动力学中十分重要的势能面等。第1章和第2章介绍准经典轨线和非含时量子散射理论以及矢量相关的理论。
第3章采用Gaussian98中B3P86方法，在6-311++G(3d2f)基组水平上，对S_3(~1A_1)分子进行理论计算，同时用四次组态相互作用(QCISD)方法，在6-311G(d)基组水平上对SO_2~-(~2B_1)离子进行了理论计算，得到了S_3(~1A_1)和SO_2~-(~2B_1)稳定结构的几何构型、能量、谐振频率、力常数，结果与实验值符都合得好。在此基础上利用多体展式方法得到了S_3(~1A_1)和SO_~-(~2B_1)的解析势能函数和等值势能图，它们的势能函数正确反映了S_3(~1A_1)和SO_2~-(~2B_1)的构型与能量变化，还利用量子散射理论得到了e+CH_4在短程的Yukawa势。第4章应用准三体模型、准经典轨线和CPOAM模型计算了Ba+RBr(R=CH_3，C_2H_5，C_3H_7，C_4H_9，n-C_5H_(11))→BaBr+R反应体系产物BaBr的转动取向，结果表明产物BaBr的转动取向随碰撞能的增加趋向强烈，随烷基的增大而减弱。同时我们用准经典轨线法研究了C1取代丙烷伯氢和仲氢反应的矢量相关。我们在质心系中计算了四个广义极化反应微分截面(2π／σ)(dσ_(00)／dω_t)、(2π／σ)(dσ_(20)／dω_t)、(2π／σ)(dσ_(22+)／dω_t)、(2π／σ)(dσ_(21-)／dω_t)以及二面角分布P(Φ_r)和k与j′夹角分布几率等，并利用计算结果对反应体系的动力学规律进行详细地分析和讨论，结果与实验及相关理论研究符合得很好。本论文第5章中，我们利用非含时量子散射方法计算了碰撞能量为0.52和0.87Kcal／mol时，F+HD(v=0，j=0)→HD+F／HF+D反应体系的微分截面，与已有的理论符合得很好，并首次计算了此反应的极化微分截面和极化参数。
With the development of theory and experiment, great achievement have been made in the chemical dynamics that has gotten into a new stage--the state-to-state chemical dynamics. In this paper, we first give the outline of the quasiclassical trajectory and the time-independent quantum method, together with potential energy functions of the reactions systems.
The equilibrium geometry, harmonic frequency, force constant, and dissociation energy for S3 in ground state have been derived by Gaussian98 program using the B3P86 method. By using QCISD/6-311G (d) method, the energy, harmonic frequencies, force constants of SO2 in ground state, have been calculated. The above calculations are in good agreement with experimental results. The analytical potential energy function of S3 and SO2 have been derived based on the many-body expansion method. The structures and energies of S3 and SO2 can correctly represented on the potential energy surface. Based on the semi-empirical formula which we obtained for electron scattering from diatomic molecules, quantitative information of single Yukawa potential for e + CH4 is also obtained.
The rotational alignmentp2(J' ?K) of BaBr of the reaction Ba+RBr (R=CH3, C2H5, C3H7, C4H9, n-C5H11) has been reported by quasiclassical trajectory method based on the extended LEPS potential energy surface and companied by CPOAM model firstly. The higher the collision energies are the more anisotropic is the distribution of the product rotations of the product rotational angular momentum vector. The smaller of the alkyl bromides are the more anisotropic is the distribution of the product rotations of the product rotational angular momentum vector. We investigate the reaction Cl+C3H8?C3H7+HC1 by quasiclassical trajectory method simulation the extended LEPS potential energy surface and present four polarization dependent generalized differential cross sections (PDDCS) in the center of mass frame. The distribution of dihedral angle P(Or), the k-j' correlated P(0r) of angle between k and J and the angular distribution of product rotational vectors in the form of polar plots in 0r and Or are calculated as well.
The results are in good agreement with the experimental data and reasonable dynamical explantation about experimental results has been made. In the last chapter, the quantum stereodynamics of the F+HD(v=0, j=0)-HD+F/HF+D reaction has been studied at the collision energy of 0.52 and 0.87 Kcal/mol. The calculations have been carried out on the Stark-Werner potential energy surfaces. The differential cross section of the reaction for selected rovibrational states have been reported . The product rotational angular momentum orientation and alignment have been determined for some selected rovibrational states of the HF (v', j')+D and DF (v', j')+H channel firstly.
本文在引言中简要介绍了分子反应动力学和立体动力学的发展与研究现状，同时介绍了在分子反应动力学和立体动力学中十分重要的势能面等。第1章和第2章介绍准经典轨线和非含时量子散射理论以及矢量相关的理论。
第3章采用Gaussian98中B3P86方法，在6-311++G(3d2f)基组水平上，对S_3(~1A_1)分子进行理论计算，同时用四次组态相互作用(QCISD)方法，在6-311G(d)基组水平上对SO_2~-(~2B_1)离子进行了理论计算，得到了S_3(~1A_1)和SO_2~-(~2B_1)稳定结构的几何构型、能量、谐振频率、力常数，结果与实验值符都合得好。在此基础上利用多体展式方法得到了S_3(~1A_1)和SO_~-(~2B_1)的解析势能函数和等值势能图，它们的势能函数正确反映了S_3(~1A_1)和SO_2~-(~2B_1)的构型与能量变化，还利用量子散射理论得到了e+CH_4在短程的Yukawa势。第4章应用准三体模型、准经典轨线和CPOAM模型计算了Ba+RBr(R=CH_3，C_2H_5，C_3H_7，C_4H_9，n-C_5H_(11))→BaBr+R反应体系产物BaBr的转动取向，结果表明产物BaBr的转动取向随碰撞能的增加趋向强烈，随烷基的增大而减弱。同时我们用准经典轨线法研究了C1取代丙烷伯氢和仲氢反应的矢量相关。我们在质心系中计算了四个广义极化反应微分截面(2π／σ)(dσ_(00)／dω_t)、(2π／σ)(dσ_(20)／dω_t)、(2π／σ)(dσ_(22+)／dω_t)、(2π／σ)(dσ_(21-)／dω_t)以及二面角分布P(Φ_r)和k与j′夹角分布几率等，并利用计算结果对反应体系的动力学规律进行详细地分析和讨论，结果与实验及相关理论研究符合得很好。本论文第5章中，我们利用非含时量子散射方法计算了碰撞能量为0.52和0.87Kcal／mol时，F+HD(v=0，j=0)→HD+F／HF+D反应体系的微分截面，与已有的理论符合得很好，并首次计算了此反应的极化微分截面和极化参数。
With the development of theory and experiment, great achievement have been made in the chemical dynamics that has gotten into a new stage--the state-to-state chemical dynamics. In this paper, we first give the outline of the quasiclassical trajectory and the time-independent quantum method, together with potential energy functions of the reactions systems.
The equilibrium geometry, harmonic frequency, force constant, and dissociation energy for S3 in ground state have been derived by Gaussian98 program using the B3P86 method. By using QCISD/6-311G (d) method, the energy, harmonic frequencies, force constants of SO2 in ground state, have been calculated. The above calculations are in good agreement with experimental results. The analytical potential energy function of S3 and SO2 have been derived based on the many-body expansion method. The structures and energies of S3 and SO2 can correctly represented on the potential energy surface. Based on the semi-empirical formula which we obtained for electron scattering from diatomic molecules, quantitative information of single Yukawa potential for e + CH4 is also obtained.
The rotational alignmentp2(J' ?K) of BaBr of the reaction Ba+RBr (R=CH3, C2H5, C3H7, C4H9, n-C5H11) has been reported by quasiclassical trajectory method based on the extended LEPS potential energy surface and companied by CPOAM model firstly. The higher the collision energies are the more anisotropic is the distribution of the product rotations of the product rotational angular momentum vector. The smaller of the alkyl bromides are the more anisotropic is the distribution of the product rotations of the product rotational angular momentum vector. We investigate the reaction Cl+C3H8?C3H7+HC1 by quasiclassical trajectory method simulation the extended LEPS potential energy surface and present four polarization dependent generalized differential cross sections (PDDCS) in the center of mass frame. The distribution of dihedral angle P(Or), the k-j' correlated P(0r) of angle between k and J and the angular distribution of product rotational vectors in the form of polar plots in 0r and Or are calculated as well.
The results are in good agreement with the experimental data and reasonable dynamical explantation about experimental results has been made. In the last chapter, the quantum stereodynamics of the F+HD(v=0, j=0)-HD+F/HF+D reaction has been studied at the collision energy of 0.52 and 0.87 Kcal/mol. The calculations have been carried out on the Stark-Werner potential energy surfaces. The differential cross section of the reaction for selected rovibrational states have been reported . The product rotational angular momentum orientation and alignment have been determined for some selected rovibrational states of the HF (v', j')+D and DF (v', j')+H channel firstly.
引文
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