KIM 454E - Intr. to Computational Chem.

Course Objectives

1. To give a solid understanding of the fundamental aspects of computational chemistry at the introductory level
2. To teach how to apply computational chemistry methods on some particular chemical problems
3. To teach the computational chemistry methods to study atomic and molecular electronic structure and their relation to spectroscopy

Course Description

Overview of the quantum mechanical background and quantum mechanical solution of simple model systems (infinite well potential, harmonic oscillator and rigid rotor) required to follow the course. Introduction to computational chemistry, molecular modeling and its applications, Hartree-Fock method and its application on small molecules, , geometry optimization, calculation of molecular properties (ionization energy, electron affinity, force constants, dipole moment, excitation energies), calculation of molecular orbital energies, visualization of molecular orbitals, density functional theory, molecular spectroscopy, calculation of thermodynamic quantities and their use in reaction thermodynamics, intermolecular forces, conformational analysis from molecular mechanics method