High-precision calculations of highly excited and autoionizing states of the nickel atom

doi:10.1088/1674-1056/ae2a01

中国物理B ›› 2026, Vol. 35 ›› Issue (6): 63101-063101.doi: 10.1088/1674-1056/ae2a01

High-precision calculations of highly excited and autoionizing states of the nickel atom

Sheng-Bo Niu(牛生波)¹, Jun-Yao Zhang(张钧尧)^2,3, Rui Jin(金锐)^4,†, and Yi-Zhi Qu(屈一至)^1,‡

1 School of Optoelectronics, University of Chinese Academy of Sciences, Beijing 100049, China;
2 National Key Laboratory of Particle Transport and Separation Technology, Tianjin 300180, China;
3 Research Institute of Physical and Chemical Engineering of Nuclear Industry, Tianjin 300180, China;
4 National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

收稿日期:2025-10-21 修回日期:2025-11-23 接受日期:2025-12-09 出版日期:2026-05-28 发布日期:2026-05-28
通讯作者: Rui Jin, Yi-Zhi Qu E-mail:jin_rui@iapcm.ac.cn;yzqu@ucas.ac.cn
基金资助:
R. J. is supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 12404296) and the Original Exploration Program of the National Natural Science Foundation of China (Grant No. 12450404). Y.-Z. Qu is supported by the National Natural Science Foundation of China (Grant No. U2430208).

High-precision calculations of highly excited and autoionizing states of the nickel atom

Sheng-Bo Niu(牛生波)¹, Jun-Yao Zhang(张钧尧)^2,3, Rui Jin(金锐)^4,†, and Yi-Zhi Qu(屈一至)^1,‡

1 School of Optoelectronics, University of Chinese Academy of Sciences, Beijing 100049, China;
2 National Key Laboratory of Particle Transport and Separation Technology, Tianjin 300180, China;
3 Research Institute of Physical and Chemical Engineering of Nuclear Industry, Tianjin 300180, China;
4 National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received:2025-10-21 Revised:2025-11-23 Accepted:2025-12-09 Online:2026-05-28 Published:2026-05-28
Contact: Rui Jin, Yi-Zhi Qu E-mail:jin_rui@iapcm.ac.cn;yzqu@ucas.ac.cn
Supported by:
R. J. is supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 12404296) and the Original Exploration Program of the National Natural Science Foundation of China (Grant No. 12450404). Y.-Z. Qu is supported by the National Natural Science Foundation of China (Grant No. U2430208).

摘要/Abstract

摘要： High-precision atomic data, including highly excited energy levels and their lifetimes, as well as autoionizing states, are essential for astrophysics, materials science, and energy research applications. Despite the increasing demand for high-precision databases, the availability of data concerning complex transition-metal atoms remains limited. In this work, we present a systematic high-precision theoretical study of highly excited and autoionizing states of the nickel atom for $J^{\pi } = 4^{-}$ symmetry, considering the indispensable correlation effects between bound and continuum configurations. Calculations for discrete highly excited states and autoionizing states are conducted under the same theoretical scheme, which employs the relativistic multichannel theory (RMCT), to obtain an eigenchannel scattering matrix that varies smoothly over a wide energy region. The scattering matrix is then used with the multichannel quantum defect theory (MQDT) to semi-analytically obtain highly excited states and autoionizing states. Excellent agreement is achieved between the theoretical results and existing experimental discrete levels with a maximum of 0.02% deviation. An abnormal lifetime variation of the autoionizing states along the same series is observed. The resonance energy, lifetime, and assignment of autoionizing states are systematically presented for the first time, with the objective of contributing to the fields of astrophysics, materials science, and energy research. The datasets presented in this paper, including the energy levels and lifetimes of autoionizing states, are openly available at https://doi.org/10.57760/sciencedb.j00113.00279.

关键词: multichannel quantum defect theory, highly excited states, autoionizing states, high precision

Abstract: High-precision atomic data, including highly excited energy levels and their lifetimes, as well as autoionizing states, are essential for astrophysics, materials science, and energy research applications. Despite the increasing demand for high-precision databases, the availability of data concerning complex transition-metal atoms remains limited. In this work, we present a systematic high-precision theoretical study of highly excited and autoionizing states of the nickel atom for $J^{\pi } = 4^{-}$ symmetry, considering the indispensable correlation effects between bound and continuum configurations. Calculations for discrete highly excited states and autoionizing states are conducted under the same theoretical scheme, which employs the relativistic multichannel theory (RMCT), to obtain an eigenchannel scattering matrix that varies smoothly over a wide energy region. The scattering matrix is then used with the multichannel quantum defect theory (MQDT) to semi-analytically obtain highly excited states and autoionizing states. Excellent agreement is achieved between the theoretical results and existing experimental discrete levels with a maximum of 0.02% deviation. An abnormal lifetime variation of the autoionizing states along the same series is observed. The resonance energy, lifetime, and assignment of autoionizing states are systematically presented for the first time, with the objective of contributing to the fields of astrophysics, materials science, and energy research. The datasets presented in this paper, including the energy levels and lifetimes of autoionizing states, are openly available at https://doi.org/10.57760/sciencedb.j00113.00279.

Key words: multichannel quantum defect theory, highly excited states, autoionizing states, high precision

中图分类号: (Electronic structure and bonding characteristics)

31.15.ae

31.15.ag (Excitation energies and lifetimes; oscillator strengths) 31.15.V- (Electron correlation calculations for atoms, ions and molecules)

Sheng-Bo Niu(牛生波), Jun-Yao Zhang(张钧尧), Rui Jin(金锐), and Yi-Zhi Qu(屈一至). High-precision calculations of highly excited and autoionizing states of the nickel atom[J]. 中国物理B, 2026, 35(6): 63101-063101.

Sheng-Bo Niu(牛生波), Jun-Yao Zhang(张钧尧), Rui Jin(金锐), and Yi-Zhi Qu(屈一至). High-precision calculations of highly excited and autoionizing states of the nickel atom[J]. Chin. Phys. B, 2026, 35(6): 63101-063101.

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High-precision calculations of highly excited and autoionizing states of the nickel atom

High-precision calculations of highly excited and autoionizing states of the nickel atom

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