This work consists of two closely related parts:theory development and coding of correlation effectsin a model solvation potential and study of solventeffects on chemical reaction. The effective fragmentpotential-EFP method has been re-parameterized,using density functional theory-DFT. The DFT basedEFP method includes short-range correlation. The newmethod has been implemented in the electronicstructure code GAMESS.Formulas for the dynamicdipole polarizability, C6 dispersion coefficient anddispersion energy were derived and coded as a partof a treatment of the dispersion interactions in thegeneral solvation model, EFP2. Results are in goodagreement with experimental and theoretical data.The DFT based EFP method was used in the study ofmicrosolvation effects on the SN2 substitutionreaction. EFP1/DFT is found to reproduce QM resultswith high accuracy. Molecular structures andpotential energy surfaces for IHI- - Arn (n=1-7)were studied using the MP2. Observed trends in thestructural arrangement of the Ar atoms wereexplained through the analysis of the geometricalparameters and MP2 electrostatic potentials.
Adamovic IvananDr. Ivana Adamovic, PhD in Chemistry, Iowa State University;Postdoctoral Fellow at Harvard University; Technology Specialistat HBSR; Dr. Mark S. Gordon, Frances M. Craig DistinguishedProfessor of Chemistry, Iowa State University and Director,Applied Mathematical Sciences, Ames Laboratory. PhD with 1998Nobel Laureate John A. Pople.
Über den Autor
Dr. Ivana Adamovic, PhD in Chemistry, Iowa State University;
Postdoctoral Fellow at Harvard University; Technology Specialist
at HBSR; Dr. Mark S. Gordon, Frances M. Craig Distinguished
Professor of Chemistry, Iowa State University and Director,
Applied Mathematical Sciences, Ames Laboratory. PhD with 1998
Nobel Laureate John A. Pople.
Klappentext
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.
