内腔约束原子的结构性质及电子碰撞激发动力学研究

IF 2 3区 化学 Q4 CHEMISTRY, PHYSICAL
Zhanbin Chen
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引用次数: 0

摘要

本文主要研究内壁受限原子的结构性质和电子碰撞激发动力学。为此,提出了一种完全相对论的方法,在相对论组态相互作用的框架内实现。该方法结合了狄拉克方程和一个新的中心势,提供了包括连续和束缚态波函数的解决方案。采用幂指数势作为具有柔性壳边界的笼的约束势,对球对称势垒进行了建模。该势的特点是,通过调整单个参数,势的形状可以从方阱型连续地改变为高斯型。用相对论畸变波法确定了电子碰撞动力学过程。作为实验用例,利用该模型预测了C60富勒烯从内腔受限氢原子发射的光子的能量、跃迁速率、总和磁性亚能级电子碰撞激发截面以及偏振特性。讨论了由于笼的特性而引起的这些参数的剧烈变化。并将我们的数值结果与其他已有的结果进行了比较。目前的工作不仅在原子物理领域具有重要意义,而且在材料科学、量子信息、纳米化学等领域也具有重要意义。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Investigation of the structural properties and electron collision excitation dynamics of endohedrally confined atoms
This manuscript is dedicated to study the structural properties and electron collision excitation dynamics of endohedrally confined atoms. For this purpose, a fully relativistic approach is proposed, implemented within the framework of relativistic configuration interaction. The approach incorporates the Dirac equation with a new central potential, offering solutions that include both continuous and bound state wave functions. A power exponential potential, which serves as a confining potential for a cage with flexible shell boundaries, is used to model the spherically symmetric barrier. The feature of this potential is that the shape of the potential can be continuously modified from a square well type to a Gaussian type by adjusting a single parameter. The electron collision dynamics process is determined by the relativistic distorted wave method. As a test case, the present model is employed to provide predictions of the energies, transition rates, total and magnetic sublevel electron collision excitation cross sections, and polarization properties of photons emitted from an endohedrally confined hydrogen atom by the C60 fullerene. The dramatic changes in these parameters due to the character of the cage are discussed. A comparison of our numerical results with other available results is made. The current work is not only important in the field of atomic physics, but is also useful in the fields of materials science, quantum information, and nanochemistry.
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来源期刊
Chemical Physics
Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
4.30%
发文量
278
审稿时长
39 days
期刊介绍: Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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