Polarizability and chemical hardness—A combined study of wave function and density functional theory approach
- 19 October 2001
- journal article
- website
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 86 (4) , 368-375
- https://doi.org/10.1002/qua.10023
Abstract
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, 2001Keywords
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