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

Tanwar, Akhilesh ; Bagchi, Biman ; 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 Journal of Chemical Physics, 125 (21). 214304 _1-214304 _6. ISSN 0021-9606

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Official URL: http://jcp.aip.org/jcpsa6/v125/i21/p214304_s1

Related URL: http://dx.doi.org/10.1063/1.2400225

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:Article
Source:Copyright of this article belongs to American Institute of Physics.
ID Code:4013
Deposited On:13 Oct 2010 07:00
Last Modified:07 Jan 2011 09:34

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