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Polarizability and chemical hardness—A combined study of wave function and density functional theory approach
Author(s) -
Kolandaivel P.,
Mahalingam T.,
Sugandhi K.
Publication year - 2001
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.10023
Subject(s) - polarizability , anharmonicity , diatomic molecule , wave function , chemistry , density functional theory , molecule , electron density , computational chemistry , function (biology) , morse potential , fukui function , quadratic equation , quantum chemistry , molecular physics , quantum mechanics , electron , atomic physics , physics , biochemistry , electrophile , supramolecular chemistry , evolutionary biology , catalysis , biology , geometry , mathematics
A flexible model for generating the molecular wave function and electron density for diatomic molecules is developed employing the quadratic anharmonic oscillator and Morse potential. The chemical hardness, Fukui function, and polarizability were calculated using the electron density of the molecules, and the values are found to be reasonably good. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001