First principle study of ions in water and ionic liquids [Elektronische Ressource] / Christian Krekeler

First Principle Studyof Ions in water and Ionic LiquidsDissertationzur Erlangung des Grades"Doktor der Naturwissenschaften"im Promotionsfach Chemie am FachbereichChemie, Pharmazie und Geowissenschaftender Johannes Gutenberg-Universitätin MainzChristian Krekelergeb. in HolzmindenMainz, April 2008Tag der mündlichen Prüfung: 03. Juni 20080List of PublicationsParts of this thesis lead to the following publications:1. C. Krekeler, B. Hess and L. Delle Site, J. Chem. Phys. 125, 053405 (2006).2. C. Krekeler, L. Delle Site, J. Phys.: Condens. Matter 19, 192101 (2007).3. C. Krekeler, L. Delle Site, J. Chem. Phys. 128 (13), online, (2008).4. B. Qiao, C. Krekeler, R. Berger, L. Delle Site and C. Holm, J. Phys. Chem.B 112, 1743-1751 (2008).5. C. Krekeler, J. Schmidt, Y. Y. Zhao, B. Qiao, R. Berger, C. Holm and L.Delle Site, submitted to J.Chem.Phys. (2008).12Contents1 Abstract 52 Zusammenfassung 73 General Introduction 94 Theoretical Details 134.1 Introduction to First Principle Methods. . . . . . . . . . . . . . . . 134.2 Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . . 144.3 Planewave Basis Set . . . . . . . . . . . . . . . . . . . . . . . . . . 174.4 Pseudopotential Approach . . . . . . . . . . . . . . . . . . . . . . . 184.5 Car Parrinello Molecular Dynamics . . . . . . . . . . . . . . . . . . 195 Ion Hydration 215.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 215.2 Technical Details . . . . .