| Cite this article as: Xue Duo-Mei,Zhu Hong-Yue,Yang Jia-Qian,Zhi Li-Fei,Li Ying,Chen Ze-Ren. Theoretical study on the possibility of moderately reactive molecules forming stable ionic compounds with superhalogens [J]. J. At. Mol. Phys.(原子与分子物理学报), 2026, 43: 052001 (in Chinese) |
| Theoretical study on the possibility of moderately reactive molecules forming stable ionic compounds with superhalogens |
| Hits 205 Download times 3 Received:April 22, 2025 Revised:May 16, 2025 |
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| DOI
10.19855/j.1000-0364.2026.052001 |
| Key Words
Superhalogen oxidization charge transfer moderately reactive molecules density functional theory |
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| Abstract
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| Inspired by the recent studies on superhalogens are able to form strongly bound ionic compounds with stable molecules, we made an attempt to investigate the feasibility of oxidizing moderately reactive molecules (such as NH3 and SiO2) with superhalogen molecules in this work. Based on ab initio and density functional theory (DFT) calculations, the structure characteristics, charge flow, spin density distribution, Singly occupied molecular orbitals (SOMOs), and binding energy of Y/X (Y = NH3 and SiO2；X = GaF4, InF4, and SbF6) compounds formed by these two compounds were investigated. This finding shows strong oxidizability of superhalogens and open a new avenue for developing promising and powerful oxidizing agents. |
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