A fundamental approach to compute atomic electrophilicity index

DOI10.1007/S10910-020-01176-5MaRDI QIDQ2201051zbMATH OpenOpenAlexFDO

Authors Hiteshi Tandon, Tanmoy Chakraborty, Vandana Suhag

Publication date 24 September 2020

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-020-01176-5

zbMATH Keywords

periodicitydensity functional theory (DFT)ionization energyelectron affinityelectrophilicity equalization principle (EEP)

Mathematics Subject Classification ID

General topics in linear spectral theory for PDEs (35P05) Atomic physics (81V45) Computational density functional analysis in statistical mechanics (82M36)

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Cites work

• scientific article; zbMATH DE number 2131978 (Why is no real title available?)
• scientific article; zbMATH DE number 49526 (Why is no real title available?)
• Computation of absolute radii of 103 elements of the periodic table in terms of nucleophilicity index

Cited in

(4)

• Computation of atomic electronegativity values using atomic and covalent potential: a FSGO based study
• Theoretical computation of normalised radii, density and global hardness as a function of orbital exponent
• Atomic electronegativity based on hardness and floating spherical Gaussian orbital approach
• Computation of absolute radii of 103 elements of the periodic table in terms of nucleophilicity index

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