Computation of the atomic radii through the conjoint action of the effective nuclear charge and the ionization energy

Chakraborty, Tanmoy; Gazi, Kamarujjaman; Ghosh, Dulal C.

doi:10.1080/00268976.2010.505208

Cited by 65 publications

(38 citation statements)

References 75 publications

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“…Although a number of reports of calculating the atomic radius entailing there are the ionization energy [5][6][7][8][9][10]37], all are empirical in nature and it seems that these works use the proportionality relationship between atomic radius and the ionization energy. But the necessary algorithm relating ionization energy and atomic radius from the fundamental standpoint is still at large.…”

Section: The Relation Between the Atomic Radius And The Ionization Pomentioning

confidence: 99%

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Spectroscopic Evaluation of the Atomic Size

Islam¹

2011

TOSPECJ

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Abstract:A new algorithm for evaluating the atomic size is suggested by entailing the atomic spectroscopic data-the wave number. The basic tenet of the present method is (i) to convert a multi-electron atom system to a hydrogenic atom to invoke the Bohr model for the mechanism of electron transition, and (ii) to use the experimental atomic spectroscopic data of multi electron systems to determine the atomic radii. The estimated set of size data appears to satisfy the entire 'sine qua non' of sizes of atoms of the periodic table. Relativistic effect appears to have been significantly included in the suggested algorithm for evaluating the atomic radii. The express periodicity of periods and groups of periodic table exhibited by the computed atomic radii, d and f block contraction and the manifestation of the relativistic effect in the sizes of lanthanoids and actinoids etc speak volume of the efficacy of the present method in computing atomic size. Furthermore, as a validity test, the size data evaluated in the present work have been exploited to calculate some physical descriptors of the real world like equilibrium inter nuclear distances of a good number of hetero nuclear diatomics. We have noted the surprisingly close agreement between the theoretical and the experimental equilibrium inter-nuclear distances.

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Section: The Relation Between the Atomic Radius And The Ionization Pomentioning

confidence: 99%

“…Since the effective nuclear charge, ionization energy and atomic radii are all periodic in nature, they are correlated with each other. Recently, Ghosh et al, [37] proposed a model of computing atomic radii through the conjoint action of the effective nuclear charge and the ionization energy.…”

Section: The Relation Between the Atomic Radius And The Ionization Pomentioning

confidence: 99%

Spectroscopic Evaluation of the Atomic Size

Islam¹

2011

TOSPECJ

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“…This adsorption results from the electrostatic interaction between AA molecules' charged centers and the charged metal surface. Moreover, the ionization energy is undoubtedly a fundamental descriptor of molecules chemical reactivity; while higher ionization energy indicates higher stability and chemical inertness, a lower one indicates higher molecules reactivity [30]. The lower AA ionization energy, 6.2277 eV, clearly explains the higher inhibition efficiency of this compound.…”

Section: Resultsmentioning

confidence: 99%

Structure-Corrosion Inhibition Performance Relationship: Application to Some Natural Free Acids and Antioxidants

Djemil

Messaoudi

Oumeddour

2018

Port. Electrochim. Acta

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The inhibition of mild steel corrosion in a 1 M HCl solution by some natural free acids and antioxidants has been investigated by weight loss measurement, potentiodynamic polarization and DFT calculations. The experimental results have shown that these compounds exhibited a good corrosion inhibition. The inhibition efficiency increased with the inhibitor concentration. The adsorption of the inhibitor molecules onto the metal surface was found to respond to Langmuir adsorption isotherm for ascorbic, oleic and stearic acids, and to Temkin adsorption isotherm for palmitic acid. Tafel plot analysis revealed that these compounds acted as mixed type inhibitors, with more polarized cathodic than anodic curves. Regarding quantum chemical calculations, parameters such as energies of highest occupied molecular orbital and lowest unoccupied molecular orbital, energy gap, dipole moment, electronegativity, global hardness, softness, global electrophilicity, fraction of transferred electrons, ∆E Backdonation, Fukui and local softness indices have been performed on the tested inhibitors to investigate their structural and electronic properties, in order to provide an adsorption mechanism, and reveal the reactivity and selectivity of the molecules' centers. The experimental results were in good agreement with theoretical results. The results for the natural acids were used to predict the linoleic acid inhibition efficiency.

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“…Ionization energy is a fundamental descriptor of the chemical reactivity of atoms and molecules. High ionization energy indicates high stability and chemical inertness and small ionization energy indicates high reactivity of the atoms and molecules [37]. The low ionization energy 5.30241 (eV) of M1 indicates the high inhibition efficiency.…”

Section: Fig 3 Frontier Molecular Orbital Diagrams Of P1 and P2 By mentioning

confidence: 99%

Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT)

Kumar¹

2016

IJCTC

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The inhibition activity of thione-thiol tautomers of 2-mercapto-1-methylimidazole (MMI), namely 1-methyl-1Himidazole-2 (3H)-thione (M1) and 1-methyl-1H-imidazole-2-thiol (M2) has been performed using density functional theory (DFT) B3LYP/6-311G (d, P) basis set level in order to elucidate the different inhibition efficiencies of these compounds as corrosion inhibitors. The calculated structural parameters correlated to the inhibition efficiency are the frontier molecular orbital energies E HOMO (Highest occupied molecular orbital energy), E LUMO (Lowest unoccupied molecular orbital energy), energy gap (∆E), dipole moment (µ), hardness (η), softness (S), the absolute electronegativity (χ), the electrophilicity index (ω) and the fractions of electrons transferred (∆N) from thione-thiol tautomer molecules to iron. The highest value of E HOMO is-5.30241 (eV) of M1 indicates the better inhibition efficiency than the other inhibitor M2. In our study, the trend for the (∆E g gap) values follows the order M1>M2, which suggests that inhibitor M1 has the highest reactivity in comparison to M2 and would therefore likely interact strongly with the metal surface. The parameters like hardness (η), Softness (S), dipole moment (µ), electron affinity (EA) ionization potential (IE), electronegativity (χ) and the fraction of electron transferred (∆N) confirms the inhibition efficiency in the order of M1>M2.

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Computation of the atomic radii through the conjoint action of the effective nuclear charge and the ionization energy

Cited by 65 publications

References 75 publications

Spectroscopic Evaluation of the Atomic Size

Spectroscopic Evaluation of the Atomic Size

Structure-Corrosion Inhibition Performance Relationship: Application to Some Natural Free Acids and Antioxidants

Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT)

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