Physical Chemistry Commons^™

Characterization Of Intermolecular Pi-Type Interactions Using Sophisticated Quantum Mechanical, Electronic Structure Computations, Emily Joy Carrell

Electronic Theses and Dissertations

Much like the instrumentation in an experimental lab, computational chemists use computers to solve the mathematical equations that describe the physics of electrons to understand the chemistry involved. The combination of the two main components of computational chemistry, the basis set and method, determines the ``cost'' (disk, memory, and CPU time) of a computation. A variety of basis sets and methods have been developed in the past century. The focus of this report is to accurately describe non-covalent interactions with the use of various quantum computational techniques. In Chapter 1 a brief discussion on the theory behind computational chemistry is …