三个典型基元反应动力学的理论研究
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摘要
分子反应动力学是从原子、分子层次出发研究基元反应微观动态和反应机理的学科。近几十年来,随着实验技术和计算条件的改善,分子反应动力学已经深入到了态—态化学反应过程的研究。而要想认识一个基元化学反应,不仅要研究它们的标量性质,还要研究它们的矢量性质。矢量性质,比如速度和角动量,不但大小直接与平动能和转动能相关,而且还能定义反应过程中的方向。只有把标量和矢量性质结合起来考虑才能给出反应动力学的一个完整图像。本文采用准经典轨线法对D++H2与H++D2反应体系,H'+HBr反应体系及Br+HD反应体系的动力学,特别是立体动力学性质进行了研究。
计算结果显示D++H2与H++D2反应体系是一个典型的插入反应,由于在势能面上有一个深势阱,产物角分布的显著特征是极端的前向一后向散射趋势,而产物的转动角动量极化效应则比较弱。当碰撞能增加,这种前向-后向散射趋势减弱,而产物的转动角动量极化效应却随之增强。对于夺取反应H'+HBr,我们在高碰撞能时发现了不遵循动力学限制的非直接反应轨线,这些反应轨线集中在后向散射的角分布内,但在低碰撞能时却没有发现类似的非直接反应轨线。在高碰撞能时产物的角分布受直接反应控制,而产物转动角动量排列取向效应、定向效应则对非直接反应非常敏感。反应Br+HD也不遵循动力学限制,反应轨线大多偏离了最小能量反应途径。而且随着碰撞能的增加,反应轨线偏离最小能量反应途径的程度也随之增加。因此该反应体系在高碰撞能时已经不是一个传统的线型夺取反应。势能面上远离共线型构型的区域特征对此反应的动力学有着较大的影响。对于反应D++H2, H++D2, H'+HBr和Br+HD反应体系计算表明同位素效应在立体动力学中扮演着重要角色,并且不同位置原子的同位素取代对立体动力学性质的影响有着显著的差别。反应H++D2(H2)的质量因子变化对于产物的转动角动量的取向效应几乎没有影响。然而,当较重的D+取代了反应H++D2中较轻的H+,由于H+(D+)+H2体系中攻击离子的质量增加使得产物转动角动量呈现出各向异性分布。而H'+HBr反应体系中应物分子中的H原子取代位置的质量增加会减弱产物转动角动量的取向效应；而体系中攻击原子的质量增加增强了产物转动角动量的取向效应。
Molecular reaction dynamics is a science of studying microcopic feature and mechanism of chemical reaction in molecular and atomic level. With the development of theory and experiment, great achievements have been made in this area and have gotten to a new stage which is state-to-state chemical dynamics. In order to understand the dynamics of an elementary reaction fully, it is important to study not only its scalar properties, but also its vector properties. Vector properties, such as velocities and angular momentum, possess not only magnitudes that can be directly related to translational and rotational energies, but also to well defined directions. Only by understanding scalar properties together with the vector properties, can the fullest picture of the scattering dynamics be obtained. In the thesis, theoretical study of dynamics for several typical reactions including reactions D++H2, H++D2, H'+HBr and Br+HD, especially the stereodynamics, have been investigated by the qusicalssical trajectory method.
The calculated results indicate that the reactions D++H2 and H++D2 are prototypical ion-molecular reactions. The H3+system features the presence of a deep well in the ground potential energy surface. Thus the long-time complex is formed in the process of reaction, which leads to a extremely backwark-forward angular distributions and a weak product rotational alignment effect. The increasing collision energy weakens the angular distributions in backwark-forward directions and enhances the effect on the product rotational alignment. For the abstraction reaction H'+HBr, we observed the indirect reactions at high collision energy with backward angular distributions which did not obey the "kinematically constrained", while these indirect reactions are absence at low collision energy. And these indirect trajactories are scarce, most rection trajactories still follow the minimum energy reaction path. The angular distributions are mainly governed by the direct reactions that do follow the minimum energy path, at both low and high collision energies. While the effect on the product rotational aglignment and orientation is sensitive to the indirect reactions. The abstraction reaction Br+HD does not obey the "kinematically constrained", and most rection trajactories violate the minimum energy reaction path. The violation degree from the minimum energy reaction path increases with the increasing collision energy. Therefor, the reaction is not controlded by the traditional abstraction mechanism at the high collision energy. The characteristics of the potential energy surface in the region far away from the collinear geometry have a large influence on the title reaction dynamics. The calculations for reactions systems D++H2, H++D2 and H'+HBr show that the isotope effect plays an important role in the dynamical stereochemistry. And the position of the substituted atom is different, the similar isotopic substituent results in contrary behaviour. The effect of the mass factor on the product rotational alignment varies with the reaction isotopically substituted location at attacking atom or reagent molecule. An increase of mass factor for the reaction H++H2(D2) almost has no significant influence on the alignment of j', while an increase of attacking ion mass enhances the anisotropic distribution of j'. Therefore, the effect of mass factor on the product rotational alignment is sensitive to the mass of the attacking ion, but not sensitive to the mass of the isotopically substituted diatomic. But for H'+HBr abstraction reaction system, an increase of hydrogen mass in reaget molecule weakens the product rotational alignment; while an increase of attacking atom mass enhances the product rotational alignment.
计算结果显示D++H2与H++D2反应体系是一个典型的插入反应,由于在势能面上有一个深势阱,产物角分布的显著特征是极端的前向一后向散射趋势,而产物的转动角动量极化效应则比较弱。当碰撞能增加,这种前向-后向散射趋势减弱,而产物的转动角动量极化效应却随之增强。对于夺取反应H'+HBr,我们在高碰撞能时发现了不遵循动力学限制的非直接反应轨线,这些反应轨线集中在后向散射的角分布内,但在低碰撞能时却没有发现类似的非直接反应轨线。在高碰撞能时产物的角分布受直接反应控制,而产物转动角动量排列取向效应、定向效应则对非直接反应非常敏感。反应Br+HD也不遵循动力学限制,反应轨线大多偏离了最小能量反应途径。而且随着碰撞能的增加,反应轨线偏离最小能量反应途径的程度也随之增加。因此该反应体系在高碰撞能时已经不是一个传统的线型夺取反应。势能面上远离共线型构型的区域特征对此反应的动力学有着较大的影响。对于反应D++H2, H++D2, H'+HBr和Br+HD反应体系计算表明同位素效应在立体动力学中扮演着重要角色,并且不同位置原子的同位素取代对立体动力学性质的影响有着显著的差别。反应H++D2(H2)的质量因子变化对于产物的转动角动量的取向效应几乎没有影响。然而,当较重的D+取代了反应H++D2中较轻的H+,由于H+(D+)+H2体系中攻击离子的质量增加使得产物转动角动量呈现出各向异性分布。而H'+HBr反应体系中应物分子中的H原子取代位置的质量增加会减弱产物转动角动量的取向效应；而体系中攻击原子的质量增加增强了产物转动角动量的取向效应。
Molecular reaction dynamics is a science of studying microcopic feature and mechanism of chemical reaction in molecular and atomic level. With the development of theory and experiment, great achievements have been made in this area and have gotten to a new stage which is state-to-state chemical dynamics. In order to understand the dynamics of an elementary reaction fully, it is important to study not only its scalar properties, but also its vector properties. Vector properties, such as velocities and angular momentum, possess not only magnitudes that can be directly related to translational and rotational energies, but also to well defined directions. Only by understanding scalar properties together with the vector properties, can the fullest picture of the scattering dynamics be obtained. In the thesis, theoretical study of dynamics for several typical reactions including reactions D++H2, H++D2, H'+HBr and Br+HD, especially the stereodynamics, have been investigated by the qusicalssical trajectory method.
The calculated results indicate that the reactions D++H2 and H++D2 are prototypical ion-molecular reactions. The H3+system features the presence of a deep well in the ground potential energy surface. Thus the long-time complex is formed in the process of reaction, which leads to a extremely backwark-forward angular distributions and a weak product rotational alignment effect. The increasing collision energy weakens the angular distributions in backwark-forward directions and enhances the effect on the product rotational alignment. For the abstraction reaction H'+HBr, we observed the indirect reactions at high collision energy with backward angular distributions which did not obey the "kinematically constrained", while these indirect reactions are absence at low collision energy. And these indirect trajactories are scarce, most rection trajactories still follow the minimum energy reaction path. The angular distributions are mainly governed by the direct reactions that do follow the minimum energy path, at both low and high collision energies. While the effect on the product rotational aglignment and orientation is sensitive to the indirect reactions. The abstraction reaction Br+HD does not obey the "kinematically constrained", and most rection trajactories violate the minimum energy reaction path. The violation degree from the minimum energy reaction path increases with the increasing collision energy. Therefor, the reaction is not controlded by the traditional abstraction mechanism at the high collision energy. The characteristics of the potential energy surface in the region far away from the collinear geometry have a large influence on the title reaction dynamics. The calculations for reactions systems D++H2, H++D2 and H'+HBr show that the isotope effect plays an important role in the dynamical stereochemistry. And the position of the substituted atom is different, the similar isotopic substituent results in contrary behaviour. The effect of the mass factor on the product rotational alignment varies with the reaction isotopically substituted location at attacking atom or reagent molecule. An increase of mass factor for the reaction H++H2(D2) almost has no significant influence on the alignment of j', while an increase of attacking ion mass enhances the anisotropic distribution of j'. Therefore, the effect of mass factor on the product rotational alignment is sensitive to the mass of the attacking ion, but not sensitive to the mass of the isotopically substituted diatomic. But for H'+HBr abstraction reaction system, an increase of hydrogen mass in reaget molecule weakens the product rotational alignment; while an increase of attacking atom mass enhances the product rotational alignment.
引文
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