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Electronic structure calculations of compressed Li atom using composite technique under Ritz variational framework
Author(s) -
Saha Jayanta K.,
Bhattacharyya Sukhamoy,
Ahmed Sk. Faruque
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26570
Subject(s) - wave function , atomic physics , electron , atom (system on chip) , basis set , degeneracy (biology) , valence electron , chemistry , variational method , core electron , physics , quantum mechanics , molecule , computer science , embedded system , bioinformatics , biology
The structural properties of Li atom in 1 s 2 nl [ n = 2–5, l = 0–4] state inside an impenetrable cavity is studied. The system is assumed to be composed of two parts namely the core (1 s 2 ) electrons and the valence electron ( nl ). A model potential is considered to mimic the interaction between the outer electron with the core. The wavefunction of the core electrons is expanded in explicitly correlated multi‐exponent Hyllerass type basis set while the wavefunction of the valence electron is expanded in pure exponential basis set. Both the wavefunctions are consistent with Dirichlet's boundary conditions. The energy levels are determined by using Ritz variational method and are pushed towards continuum as the effect of confinement increases. The results are in reasonable agreement with the existing numerical estimates. We noticed incidental degeneracy and the subsequent level‐crossing phenomena along with evolution of quasibound states of confined Li atom. The thermodynamic pressures felt by the Li atom, Li + and Li 2+ ions inside the impenetrable cavity.