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Solvation Methods - Theoretical Perspectives - Adamovic Ivana
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2008, ISBN: 9783639076059

ID: 106596898

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. Development of Solvation Methods and their Implementation in Chemical Reactions Bücher > Fremdsprachige Bücher > Englische Bücher Taschenbuch 01.08.2008, VDM, .200

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Solvation Methods - Theoretical Perspectives - Adamovic Ivana
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Solvation Methods - Theoretical Perspectives - neues Buch

ISBN: 9783639076059

ID: de62fba44cec560a6aa8ff374f7f7cb5

Development of Solvation Methods and their Implementation in Chemical Reactions 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. Bücher / Fremdsprachige Bücher / Englische Bücher 978-3-639-07605-9, VDM

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Solvation Methods - Theoretical Perspectives - Adamovic Ivana
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Adamovic Ivana:
Solvation Methods - Theoretical Perspectives - neues Buch

ISBN: 9783639076059

ID: 129243196

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. Development of Solvation Methods and their Implementation in Chemical Reactions Buch (fremdspr.) Bücher>Fremdsprachige Bücher>Englische Bücher, VDM

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Solvation Methods - Theoretical Perspectives - Ivana Adamovic
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ISBN: 9783639076059

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This work consists of two closely related parts:, [PU: VDM Verlag Dr. Müller, Saarbrücken]

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Solvation Methods - Theoretical Perspectives
Autor:

Adamovic Ivana

Titel:

Solvation Methods - Theoretical Perspectives

ISBN-Nummer:

9783639076059

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.

Detailangaben zum Buch - Solvation Methods - Theoretical Perspectives


EAN (ISBN-13): 9783639076059
ISBN (ISBN-10): 3639076052
Taschenbuch
Erscheinungsjahr: 2008
Herausgeber: VDM Verlag
172 Seiten
Gewicht: 0,272 kg
Sprache: eng/Englisch

Buch in der Datenbank seit 29.12.2008 01:06:36
Buch zuletzt gefunden am 07.10.2016 11:51:31
ISBN/EAN: 9783639076059

ISBN - alternative Schreibweisen:
3-639-07605-2, 978-3-639-07605-9

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