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http://hdl.handle.net/20.500.12358/26349
TitleAtom additive model based on dipole field tensor to compute static average molecular dipole polarizabilities
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Abstract

Molecular polarizability of learning set of molecules was calculated by means of the modified Thole dipole field tensor. Values of linear screening factors were optimized to achieve minimum deviation from experimental polarizabilities and thus isotropic polarizabilities of C, H, O, N and S were estimated and applied in a simple additive model to calculate the average molecular polarizabilities of a vast number of molecules related to different eleven groups. Excellent correlations between the computed polarizability values and the experimental ones in all of the investigated groups have been achieved; R2 = 0.99. Furthermore, the calculations reflected that the anisotropic polarizability predictions that based on the additive model are highly competitive with that calculated by the expensive density functional theory; B3LYP/6-311++G(3d,3pd) level of theory, and other additive models.

Authors
Mkadmh, Ahmed
Hinchliffe, Alan
Abu-Awwad, Fakhr M.
TypeJournal Article
Date2009
Published inJournal of Molecular Structure: THEOCHEM
SeriesVolume: 901, Number: 1-3
PublisherElsevier
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  • Staff Publications- Faculty of Science [1030]
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The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

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The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

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