Solvation Methods - Theoretical Perspectives

Name: Solvation Methods - Theoretical Perspectives
Brand: VDM Verlag
SKU: 9783639076059
Price: 65.56 EUR
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Development of Solvation Methods and their Implementation in Chemical Reactions

Autor: Ivana Adamovic, Mark S. Gordon

Jazyk:

Väzba: Brožovaná

Vydavateľ: VDM Verlag

Dostupnosť: Skladom u dodávateľa

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This work consists of two closely related parts: §theory development and coding of correlation effec...

Informácie o knihe

Autor

Ivana Adamovic, Mark S. Gordon

Jazyk

Angličtina

Väzba

Kniha - Brožovaná

Vydalo

2008

Stránok

176

EAN

9783639076059

ISBN

3639076052

Enbook ID

06816850

Vydavateľ

VDM Verlag

Hmotnosť

245

Rozmery

152 x 229 x 10

Kompletný popis

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.

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Solvation Methods - Theoretical Perspectives

Development of Solvation Methods and their Implementation in Chemical Reactions

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Kompletný popis

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