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

dc.contributor.author	Roy, Ram Kinkar
dc.date.accessioned	2021-10-12T11:30:45Z
dc.date.available	2021-10-12T11:30:45Z
dc.date.issued	2015-09
dc.description.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.	en_US
dc.identifier.uri	https://www.sciencedirect.com/science/article/pii/S0009261415005813?via%3Dihub
dc.identifier.uri	http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2719
dc.language.iso	en	en_US
dc.publisher	Elsiever	en_US
dc.subject	Chemistry	en_US
dc.subject	Fukui function	en_US
dc.title	Negativity of Fukui function of some isolated s and p block elements: The role of orbital relaxation effect	en_US
dc.type	Article	en_US

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