Lone Pairs: An Electrostatic viewpoint

dc.contributor.author	Anmol Kumar
dc.contributor.author	Gadre, S R
dc.contributor.author	Neetha Mohan
dc.contributor.author	Suresh, C H
dc.date.accessioned	2014-02-18T10:06:35Z
dc.date.available	2014-02-18T10:06:35Z
dc.date.issued	2014
dc.identifier.citation	Journal of Physical Chemistry A 118(2):526–532,16 Jan 2014	en_US
dc.identifier.issn	1089-5639
dc.identifier.uri	http://ir.niist.res.in:8080/jspui/handle/123456789/1188
dc.description.abstract	A clear-cut definition of lone pairs has been offered in terms of characteristics of minima in molecular electrostatic potential (MESP). The largest eigenvalue and corresponding eigenvector of the Hessian at the minima are shown to distinguish lone pair regions from the other types of electron localization (such as π bonds). A comparative study of lone pairs as depicted by various other scalar fields such as the Laplacian of electron density and electron localization function is made. Further, an attempt has been made to generalize the definition of lone pairs to the case of cations.	en_US
dc.language.iso	en	en_US
dc.publisher	American Chemical Society	en_US
dc.subject	Lone Pairs	en_US
dc.subject	Atoms in molecules (AIM)	en_US
dc.subject	VSEPR	en_US
dc.title	Lone Pairs: An Electrostatic viewpoint	en_US
dc.type	Article	en_US