CH 480 - Computational Chemistry

Lecture Hours: 2
Lab Hours: 0
Credit Hours: 2

With the advance of computing power, we can now answer questions that were impossible to solve analytically 40, 50, or even 20 years ago. Computational Chemistry is a short course designed to introduce students to the field of computational chemistry and fundamental quantum mechanical principles utilized therein. In addition to learning the theoretical background of computational chemistry, there will be a practical application portion of the course where students make extensive use of free open-source molecular modeling software obtained online. Students will develop the ability to build and study molecular structures and reactions; the course will introduce cadets to the types of chemical calculations (e.g. methods and basis sets, thermodynamic and kinetic data, transition state structures, reaction coordinate diagrams, molecular orbital surface generation, etc.) can be performed, their strengths and weaknesses, and what information can be obtained as well as introduce them to the jargon of the field. While we will discuss the different levels of calculations (e.g. molecular mechanics, ab initio, correlation interactions, etc.) we will focus on the most heavily utilized algorithm, Density Functional Theory, DFT. Computational problems sets will make up the bulk of the graded assignments and each student will be required to investigate an independent projects tailored to that student. There is no required textbook. Some knowledge of organic compounds and structures is necessary. Prerequisite(s): CH 223