Regular Article - Atomic Physics
Confined H ion within a density functional framework
Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur, 741246, Nadia, West Bengal, India
Accepted: 10 February 2021
Published online: 8 March 2021
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 (S), 1s2s (S) and 1s2p (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 (S) and 1s2p (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.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021