Solvation Methods - Theoretical Perspectives

Name: Solvation Methods - Theoretical Perspectives
Brand: VDM Verlag
SKU: 9783639076059
Price: 377.96 RON
Availability: InStock

Development of Solvation Methods and their Implementation in Chemical Reactions

Autor: Ivana Adamovic, Mark S. Gordon

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Legare: Carte broșată

Editura: VDM Verlag

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

Informații despre carte

Autor

Ivana Adamovic, Mark S. Gordon

Limbă

engleză

Legare

Carte - Carte broșată

Publicat

2008

Pagini

176

EAN

9783639076059

ISBN

3639076052

Enbook ID

06816850

Editura

VDM Verlag

Greutate

245

Dimensiuni

152 x 229 x 10

Descriere completă

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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Descriere completă

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