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Confined H\(^-\) ion within a density functional framework

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Abstract

Ground and excited states of a confined negative hydrogen ion have been pursued under Kohn–Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near Hartree–Fock quality. Local parameterized Wigner-type, and gradient- and Laplacian-dependent non-local Lee–Yang–Parr functionals are chosen to investigate the electron correlation effects. Eigenfunctions and eigenvalues are extracted by using a generalized pseudospectral method obeying Dirichlet boundary condition. Energy values are reported for 1s\(^{2}\) (\(^{1}\)S), 1s2s (\(^{3,1}\)S) and 1s2p (\(^{3,1}\)P) states. The performance of the correlation functionals in the context of confinement is examined critically. The present results are in excellent agreement with the available literature. Additionally, Shannon entropy and Onicescu energy are offered for ground and low-lying singly excited 1s2s (\(^{3}\)S) and 1s2p (\(^{3}\)P) states. The influence of electron correlation is more predominant in the weaker confinement limit, and it decays with an increase in confinement strength. In essence, energy and some information measures are estimated using a newly formulated density functional strategy.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: Authors can confirm that all relevant data are included in the article.]

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Acknowledgements

Financial support from BRNS, India (sanction order: 58/14/03/2019-BRNS/10255), is gratefully acknowledged. SM is obliged to IISER-K for her Senior Research Fellowship. NM thanks CSIR, New Delhi, India, for a Senior Research Associateship (Pool No. 9033A). It is a pleasure to thank the anonymous referee for the constructive comments.

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Authors and Affiliations

  1. Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur, Nadia, West Bengal, 741246, India

    Sangita Majumdar, Neetik Mukherjee & Amlan K. Roy

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  1. Sangita Majumdar
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  2. Neetik Mukherjee
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  3. Amlan K. Roy
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Contributions

SM and AKR wrote the computer code for the problem. SM and NM generated the data, carried out the analysis of results, interpretation of the data and drafted the manuscript. AKR formulated the problem, drafted the manuscript, approved the version of the manuscript and procured the funding.

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Correspondence to Amlan K. Roy.

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Majumdar, S., Mukherjee, N. & Roy, A.K. Confined H\(^-\) ion within a density functional framework. Eur. Phys. J. D 75, 86 (2021). https://doi.org/10.1140/epjd/s10053-021-00077-9

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