Low-lying resonances in the linear relativistic Jahn-Teller problem G3/2,g×(t2g+eg) in octahedral molecules with a heavy central atom

IF 2 3区 化学 Q4 CHEMISTRY, PHYSICAL
L.V. Poluyanov, A.V. Fedorova
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引用次数: 0

Abstract

The symmetry properties of vibronic Hamiltonian of the linear G3/2,g×(t2g+eg) relativistic John-Teller system are investigated and the separation of angular and radial variables is achieved. Transformation to radial adiabatic representation allows us to obtain four biradial adiabatic potential energy surfaces. Two upper surfaces include potential wells and contain quasi discrete resonances. In this work we found the positions of low-lying resonances.
带有重中心原子的八面体分子中的线性相对性贾恩-泰勒问题 G3/2,g×(t2g+eg)中的低层共振
研究了线性 G3/2,g×(t2g+eg)相对论约翰-泰勒系统的振子哈密顿的对称性,并实现了角变量和径向变量的分离。通过向径向绝热表示的转换,我们得到了四个双径向绝热势能面。两个上表面包括势阱,并包含准离散共振。在这项工作中,我们找到了低洼共振的位置。
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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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