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Interaction induced shifts in O–H stretching frequency of water in halide-ion water clusters: A microscopic approach with a bond descriptor

Tanwar, Akhilesh and Bagchi, Biman and Pal, Sourav (2006) Interaction induced shifts in O–H stretching frequency of water in halide-ion water clusters: A microscopic approach with a bond descriptor. In: Journal of Chemical Physics, 125 (21). 214304, 1-6.

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Abstract

Based on conceptual density functional theory, two new descriptors, the normalized atom-condensed Fukui functions NFFs and bond deformation kernel BDK, are proposed to describe the O–H stretching frequency shifts in water halide-ion clusters by including local polarizations in the system. NFF, along with BDK, can be successfully used to describe interactions between different atoms, especially in cases where polarizations are quite important.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Institute of Physics.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 21 Feb 2007
Last Modified: 19 Sep 2010 04:34
URI: http://eprints.iisc.ernet.in/id/eprint/9394

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