INTRODUCTION

This course is intended to introduce the students to concepts of theoretical chemistry and molecular modeling.

A practical approach will be used guiding the student from the fundamental theoretical background to the practical aspects of the models: definition, analysis and interpretation.

The topics and ideas presented in each section are reinforced with varied exercises, references, and further readings.

INTRODUCTION

The contents of the course is structured as follows:

1. The molecular Hamiltonian and the solution of the Schroedinger equation.
   • a.- The HF approximation. Differential equation.
   • b.- The RHHF equations. The algebraic equation.
2. The BO approximation. Geometry Optimization.
3. - Molecular energy and the potential energy surface.
4. - Analysis of the WFN: Molecular properties.
5. - Molecular geometry. The concept of molecular structure.

Created on 19 Nov 2009, Last modified on 19 Nov 2009