Non-Fiction Books:

Solvation Methods - Theoretical Perspectives

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Paperback

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Solvation Methods - Theoretical Perspectives by Ivana Adamovic
$202.99
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Description

This work consists of two closely related parts: theory development and coding of correlation effects in a model solvation potential and study of solvent effects on chemical reaction. The effective fragment potential-EFP method has been re-parameterized, using density functional theory-DFT. The DFT based EFP method includes short-range correlation. The new method has been implemented in the electronic structure code GAMESS.Formulas for the dynamic dipole polarizability, C6 dispersion coefficient and dispersion energy were derived and coded as a part of a treatment of the dispersion interactions in the general solvation model, EFP2. Results are in good agreement with experimental and theoretical data. The DFT based EFP method was used in the study of microsolvation effects on the SN2 substitution reaction. EFP1/DFT is found to reproduce QM results with high accuracy. Molecular structures and potential energy surfaces for IHI- - Arn (n=1-7) were studied using the MP2. Observed trends in the structural arrangement of the Ar atoms were explained through the analysis of the geometrical parameters and MP2 electrostatic potentials.
Release date NZ
October 6th, 2008
Country of Publication
Germany
Illustrations
Illustrations, black and white
Imprint
VDM Verlag
Dimensions
152x229x10
ISBN-13
9783639076059
Product ID
2956092

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