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Theoretical investigation of excited dipole bound states of alkali-containing diatomic anions |
| Yi Lian(连艺), Lidan Xiao(肖利丹), Lili Bian(边丽丽), Hai-Feng Xu(徐海峰)†, and Bing Yan(闫冰)‡ |
| Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China |
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Abstract Information about electronic excited states of molecular anions plays an important role in investigating electron attachment and detachment processes. Here we present a high-level theoretical study of the electronic structures of 12 alkali-metal-containing diatomic anions $MX^{-}$ ($MX = {\rm LiH}$, LiF, LiCl, NaF, NaCl, NaBr, RbCl, KCl, KBr, RbI, KI and CsI). The equation-of-motion electron-attachment coupled-cluster singles and doubles (EOM-EA-CCSD) method is used to calculate the electron binding energies (EBEs) of 10 electronic excited states of each of the 12 molecule anions. With addition of different s-/p-/d-type diffusion functions in the basis set, we have identified possible excited dipole bound states (DBSs) of each anion. With the investigation of EBEs on the 12 $MX$s with dipole moment (DM) up to 12.1 D, we evaluate the dependence of the number of anionic excited DBSs on molecular DM. The results indicate that there are at least two or three DBSs of anions with a molecular DM larger than 7 D and a molecule with $\rm DM ＞ 10$ D can sustain a $\pi $-DBS of the anion. Our study has some implications for the excited DBS electronic states of alkali-metal-containing diatomic molecules.
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Received: 02 January 2024
Revised: 09 January 2024
Accepted manuscript online: 22 January 2024
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PACS:
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31.15.vn
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(Electron correlation calculations for diatomic molecules)
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33.15.-e
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(Properties of molecules)
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33.15.Ry
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(Ionization potentials, electron affinities, molecular core binding energy)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12274178 and 12174148). Support of High Performance Computing Center of Jilin University and the high-performance computing cluster Tiger@ IAMP is acknowledged. |
Corresponding Authors:
Hai-Feng Xu, Bing Yan
E-mail: xuhf@jlu.edu.cn;yanbing@jlu.edu.cn
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Cite this article:
Yi Lian(连艺), Lidan Xiao(肖利丹), Lili Bian(边丽丽), Hai-Feng Xu(徐海峰), and Bing Yan(闫冰) Theoretical investigation of excited dipole bound states of alkali-containing diatomic anions 2024 Chin. Phys. B 33 053102
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