Off-campus UNL users: To download campus access dissertations, please use the following link to log into our proxy server with your NU ID and password. When you are done browsing please remember to return to this page and log out.

Non-UNL users: Please talk to your librarian about requesting this dissertation through interlibrary loan.

Quantum mechanical and molecular mechanical study of solvent effects

Dejun Si, University of Nebraska - Lincoln

Abstract

Intermolecular interaction and solvent effects play important roles in determining physical and chemical properties of molecular systems, and must be considered in relevant quantum mechanical (QM) calculations. Due to the high computational cost, full and rigorous QM treatment of both solute and solvent molecules is impractical. Computationally efficient molecular mechanical (MM) methods can be used to describe solvent effects, and combined into QM methods to formulate QM/MM methods. Classical force field method and reaction-field method are the two most popular MM methods. However, the issue of effectively combining MM methods with high-level QM methods remains unsolved.^ This thesis presents several novel QM/MM methods. The first is a heterogeneous reaction-field method that can be used to study solute molecules at the interface between two or more phases characterized by different dielectric constants. The second is a second-order perturbation theory/reaction-field method that can be used to obtain accurate QM results in the presence of a reaction-field for both close-shell and open-shell molecules. The third is a time-dependent density functional theory/polarizable force field method that can be used to study solvent effects in electronic transition and excited state molecules. ^

Subject Area

Chemistry, Physical|Physics, Quantum

Recommended Citation

Si, Dejun, "Quantum mechanical and molecular mechanical study of solvent effects" (2011). ETD collection for University of Nebraska - Lincoln. AAI3482686.
http://digitalcommons.unl.edu/dissertations/AAI3482686

Share

COinS