Theoretical investigation of the electronic structure of the Rhodium Halides molecules RhF and RhCl with dipole moment calculation

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Journal of Molecular Spectroscopy Pub Date : 2024-07-23 DOI:10.1016/j.jms.2024.111929
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Abstract

The current study involves an ab initio exploration of the ground and low-lying excited electronic states of the rhodium halide molecules RhF and RhCl using the complete active space self-consistent field (CASSCF) with multireference configuration interaction (MRCI+Q) method including single and double excitations and with Davidson corrections. We investigated the potential energy curves, the transition and permanent electric dipole moments, the electronic energy relative to the ground state Te, the harmonic frequency ωe, the internuclear distance Re, and the rotational constant Be corresponding to each of the bounded states. Our findings demonstrate good agreement with the available experimental data. Notably, this work represents the inaugural theoretical investigation of the excited states of RhF and RhCl molecules, identifying the ground state of both to be X3Π, as observed in the sole two experimental investigations.

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通过偶极矩计算对卤化铑分子 RhF 和 RhCl 电子结构的理论研究
目前的研究包括利用多参量构型相互作用(MRCI+Q)的完全活动空间自洽场(CASSCF)方法(包括单激发和双激发)以及戴维森修正,对卤化铑分子 RhF 和 RhCl 的基态和低洼激发电子态进行初始探索。我们研究了势能曲线、过渡和永久电偶极矩、相对于基态的电子能量、谐波频率、核间距以及与每个边界态相对应的旋转常数。我们的研究结果与现有的实验数据非常吻合。值得注意的是,这项研究首次对 RhF 和 RhCl 分子的激发态进行了理论研究,确定了这两种物质的基态为 XΠ,就像在仅有的两次实验研究中观察到的那样。
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来源期刊
CiteScore
2.70
自引率
21.40%
发文量
94
审稿时长
29 days
期刊介绍: The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.
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