Confined H$$^-$$ ion within a density functional framework

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.

Synergistic exploration of antimicrobial potency, cytotoxicity, and molecular mechanisms: A tripartite investigation integrating in vitro, in vivo, and in silico approaches for pyrimidine‐based metal (II) complexes

“…In our specific investigation, the application of DFT played a pivotal role in probing numerous essential parameters related to electronic behavior, energetics, thermodynamics, and adsorption tendencies, notably focusing on binding energy. Additionally, it aimed to unravel the reactivity of pharmacological complexes through quantum molecular descriptors such as the Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), band gap energy, chemical hardness, softness, electronegativity, and electrophilicity 36–39 . These descriptors are fundamental in comprehending the behavior and potential applications of these compounds in pharmacology.…”

Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu(ii)-Salen complex: a DFT investigations

“…Salen ligands (H 2 L SAL )/(H 2 L RSAL ), (SAL = salicylaldehyde, R = substituted group), which are well-received Schiff bases (SBs) containing nitrogen (N) and oxygen (O) donor atoms, have been extensively researched over the last few years due to their ubiquitous properties 1 and wide range of physicochemical characteristics. [2][3][4][5][6][7] The ligands' N/O-donor atom versatility makes stabilizing components via complex formations across multiple oxidation states. 4,5,8 Furthermore, a recent eye-catching trend is investigating (H 2 L SAL )/(H 2 L RSAL )-metal complexes or coordination polymers (CPs) electrical conductivity and charge transport properties [9][10][11][12][13][14] (Scheme S1 †).…”

Influence of the spatially inhomogeneous electric field on the thermodynamic property of the particle confined in a quantum well

“…In addition, atoms confined in zeolite traps, cluster, in fullerene cages can also be analyzed using the quantum confined model [11][12][13][14][15]. In these previous researches, people mainly focus on the study of the physical properties of confined atoms and molecules, such as the wave function, probability density, energy level structure, the electric dipole polarizabilities, hyperfine splitting constants, etc [16][17][18][19][20][21][22]. It has been shown that due to the quantum confinement effect, the physical properties of the confined systems are significantly changed.…”