Electronegativity and hardness in the chemical approximation

Komorowski, Ludwik

doi:10.1016/0301-0104(87)80019-8

Cited by 82 publications

(62 citation statements)

References 39 publications

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“…The result 38, which is here rigorously density functional principles based, was also previously proposed by Komorowski [33], considering the average of the Parr differential electronegativity over a suitable region of charge.…”

Section: The Mulliken Electronegativity From Dft Principlesmentioning

confidence: 75%

About the Mulliken electronegativity in DFT

2005

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Section: The Mulliken Electronegativity From Dft Principlesmentioning

confidence: 75%

About the Mulliken electronegativity in DFT

2005

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“…6), and the equation (Eq. 12) derived by us, we get (I-A)/2 = e 2 / 2 r ( 1 3 ) or, r = e 2 / (I-A) (14) Now in most cases of atoms, A is either negligibly small or zero [14,15,52,53], we can simplify the Eq. (14) as…”

Section: The Quantification Of the Hypothetical Concept Of Global Harmentioning

confidence: 95%

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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“…The ¶ n / ¶N n derivatives, though well de®ned, can only be deduced from the data available for physically existing systems: neutral molecule (M) and its ions (M + , M ) ), etc. As has been indicated in previous works, the only available derivatives are averages in the range [N 0 ) 1, N 0 +1], not the true derivatives at N 0 [9,10,11]. (An approximate novel calculation scheme for ¶ n / ¶N n derivatives has been recently proposed at the level of the quantum-chemical Hartree± Fock formalism [3].)…”

Section: The Energy Derivatives For a Harmonic Oscillatormentioning

confidence: 98%

Vibrational softening of diatomic molecules

Komorowski

Ordon

2001

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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An analysis of a model molecular oscillator is presented: a vibrating diatomic molecule carrying N 0 electrons. The energy derivatives over the number of electron (N) and the deformation (Q), ¶ n / ¶N n and ¶ n / ¶Q n have been analyzed up to second order (n 2), including the appropriate mixed derivatives. The eect of coupling between distortion of the electron density induced by DN and the vibrational deformation of the molecule has been studied. Anharmonicity of the oscillator has been shown to be a possible result of that coupling; new relations between the parameters characterizing the anharmonicity of the oscillator and the energy derivatives at density functional theory level have been obtained. Ab initio calculations for a set of diatomic molecules have been performed, yielding values for all the derivatives discussed and demonstrating the eect of coupling with vibrations.

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Electronegativity and hardness in the chemical approximation

Cited by 82 publications

References 39 publications

About the Mulliken electronegativity in DFT

About the Mulliken electronegativity in DFT

Spectroscopic Evaluation of the Atomic Size

Vibrational softening of diatomic molecules

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