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

• Published in: Chemical physics letters Vol. 637; pp. 88 - 93
• Main Authors: Bhattacharjee, Rituparna, Roy, Ram Kinkar
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.09.2015
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2015.07.059

•Negativity of Fukui function values.•Nodal nature of frontier orbitals at the position of nucleus and orbital relaxation effect.•Role of electron–electron repulsion on negativity of Fukui function values. In the present article, we emphasize the correlation between orbital relaxation effect and nature of atomic Fukui functions. While doing so, f−(r¯) and f+(r¯) values are found to be positive and negative, respectively, for the chosen s block elements. Also, f−(r¯) and f+(r¯) 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.