Abstract
The Fukui function for a neutral atom is expressed as its LDA approximation plus a one-parameter gradient correction, and the resultant formula is numerically tested. Expressing hardness as a density functional involving this Fukui function, global hardness values are determined for several atoms. Estimates also are made of the covalent radii of neutral atoms. Calculated Fukui functions exhibit characteristics similar to those reported in the literature. Calculated hardnesses compare favorably with experimental values, and predicted covalent radii are in agreement with existing theoretical values and experimental data. No information other than the electron densities of the neutral species enter in the calculations. An exact nuclear cusp condition on the Fukui function is derived.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
