Solvation Methods - Theoretical Perspectives

Name: Solvation Methods - Theoretical Perspectives
Brand: VDM Verlag
SKU: 9783639076059
Price: 1583 CZK
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Development of Solvation Methods and their Implementation in Chemical Reactions

Autor: Ivana Adamovic, Mark S. Gordon

Jazyk:

Vazba: Brožovaná

Vydavatel: VDM Verlag

Dostupnost: Skladem u dodavatele

Odesíláme za 9-15 dnů

1 583 Kč

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

Informace o knize

Autor

Ivana Adamovic, Mark S. Gordon

Jazyk

Angličtina

Vazba

Kniha - Brožovaná

Vydáno

2008

Stránek

176

EAN

9783639076059

ISBN

3639076052

Enbook ID

06816850

Vydavatel

VDM Verlag

Hmotnost

245

Rozměry

152 x 229 x 10

Kompletní 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

Informace o knize

Kompletní popis

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