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首页> 外文学位 >THEORETICAL STUDIES OF MOLECULAR COLLISION PROCESSES: (I) TWO-POTENTIAL APPROACH FOR ELECTRON-MOLECULE SCATTERING, (II) THREE-DIMENSIONAL QUANTUM-MECHANICAL STUDY ON ATOM-MOLECULE REACTIVE COLLISION WITH ROTATIONALLY PRE-EXCITED TARGET MOLECULE.
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THEORETICAL STUDIES OF MOLECULAR COLLISION PROCESSES: (I) TWO-POTENTIAL APPROACH FOR ELECTRON-MOLECULE SCATTERING, (II) THREE-DIMENSIONAL QUANTUM-MECHANICAL STUDY ON ATOM-MOLECULE REACTIVE COLLISION WITH ROTATIONALLY PRE-EXCITED TARGET MOLECULE.

机译：分子碰撞过程的理论研究：（I）电子-分子散射的两种可能方法，（II）具有旋转预激目标分子的原子-分子反应性碰撞的三维量子力学研究。

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摘要

Theoretical studies have been carried out on two categories of molecular collision processes: (I) molecule scattering with a light incident particle - electron, and (II) molecule scattering with a heavy incident particle atom.; For the electron-molecule scattering, a general approach, two-potential approach, has been formulated for elastic and vibrational transitions with intermediate- and high-energy impact electrons. In this approach, contributions to the scattering process come from the incoherent sum of two dominant potentials: a short-range shielded nuclear Coulomb potential from individual atomic center, and a permanent/induced long-ranged potential. Applications to e-N(,2), e-CO, and e-CO(,2) scatterings from 50-800 eV incident electron energy have yielded good agreement with absolutely calibrated experiments. This study has enabled us to understand the physical effects responsible for the structure in the differential cross section as well as to gain a clear physical picture of the detail of the electron-molecule scattering process.; The three-dimensional atom-molecule reactive collision has been studied quantum-mechanically within the T-matrix formalism with the adiabetic approximation. By formulating the problem in the body-fixed coordinate system, we have made it possible to study the scattering process with the rotationally pre-excited target molecule. Application to the D + H(,2) reaction on the ab initio Liu-Siegbahn-Truhlar--Horowitz (LSTH) surface has been made. Scattering cross sections of the rotationally pre-excited target molecule are in general 2-3 times smaller than those of the ground state molecule. Various dynamical scattering attributes are averaged at the beam temperature of the experiment of Geddes, Krause and Fite (GKF) and have yielded good agreement with the GKF experiment. The shape of the Arrhenius plot of the reaction rate constants is in excellent agreement with experimental measurements. In some energies, the overall reactivity of the LSTH surface is as much as an order of magnitude less than that of the Porter--Karplus (PK) surface, which is in agreement with classical trajectory calculations.
机译：已经对两类分子碰撞过程进行了理论研究：（I）具有轻入射粒子-电子的分子散射，和（II）具有重入射粒子原子的分子散射。对于电子-分子散射，已针对中高能撞击电子的弹性和振动跃迁制定了一种通用方法，即两势方法。在这种方法中，对散射过程的贡献来自两个主电势的不相干总和：一个来自单个原子中心的短程屏蔽核库仑电势，以及一个永久/诱发的远程电势。 50-800 eV入射电子能量对e-N（，2），e-CO和e-CO（，2）散射的应用已与绝对校准的实验取得了很好的一致性。这项研究使我们能够理解造成微分截面结构的物理效应，并获得有关电子-分子散射过程细节的清晰物理图像。已经在T矩阵形式学中以糖尿病近似的量子力学研究了三维原子-分子反应碰撞。通过在人体固定坐标系中表述问题，我们使研究旋转预激发目标分子的散射过程成为可能。已经从头开始对Liu-Siegbahn-Truhlar-Horowitz（LSTH）表面的D + H（，2）反应进行了应用。旋转预激发靶分子的散射截面通常比基态分子的散射截面小2-3倍。在Geddes，Krause和Fite（GKF）实验的光束温度下平均各种动态散射属性，并与GKF实验取得了很好的一致性。反应速率常数的阿伦尼乌斯图的形状与实验测量值非常吻合。在某些能量中，LSTH表面的总反应性比Porter-Karplus（PK）表面的反应性小一个数量级，这与经典轨迹计算相符。

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  • 作者

    SUN, JAMES CHENG.;

  • 作者单位

    University of California, Riverside.;

  • 授予单位 University of California, Riverside.;
  • 学科 Physics Molecular.
  • 学位 Ph.D.
  • 年度 1980
  • 页码 293 p.
  • 总页数 293
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 分子物理学、原子物理学;
  • 关键词

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