锂的Σ态中存在的共振离子键、共价键和空间位阻特征。

Resonant Ionic, Covalent Bond, and Steric Characteristics Present in Σ States of Li.

作者信息

Ahn Furudate Michiko, Hagebaum-Reignier Denis, Kim Jin-Tae, Jeung Gwang-Hi

机构信息

Department of Mechatronics Engineering, Chungnam National University, Daejeon 34134, Korea.

Aix Marseille Univ, CNRS, Centrale Marseille, iSm2, 13007 Marseille, France.

出版信息

Molecules. 2022 May 30;27(11):3514. doi: 10.3390/molecules27113514.

DOI:10.3390/molecules27113514

PMID:35684453

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9182501/

Abstract

The molecular bonding in the excited states of the alkali dimers involves the resonant ionic, covalent bond and steric interactions. We show here the case of the Σ states of Li by ab initio calculation. These interactions as functions of the internuclear distance lead to complex potential energy curves, providing an important application for high resolution laser spectroscopy. The spectroscopic constants for the 4 and 5 Σ states are obtained for the first time.

摘要

碱金属双原子分子激发态中的分子键涉及共振离子键、共价键和空间相互作用。我们在此通过从头算计算展示锂的Σ态情况。这些相互作用作为核间距的函数会导致复杂的势能曲线，为高分辨率激光光谱学提供了重要应用。首次获得了4Σ和5Σ态的光谱常数。