Negativity of Fukui function of some isolated s and p block elements: The role of orbital relaxation effect

Abstract

In the present article, we emphasize the correlation between orbital relaxation effect and nature of atomic Fukui functions. While doing so, and values are found to be positive and negative, respectively, for the chosen s block elements. Also, and values for chosen p block atoms are negative. Nodal nature of the highest occupied and lowest unoccupied orbitals, electron–electron repulsion and effective nuclear charge become handy in explaining the observed trends. Out of track results obtained for the inert atoms are also explained.