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 discussed in each section are reinforced with varied exercises, references, and further readings.
The contents of the course is structured as follows:
# The molecular Hamiltonian and the solution of the Schroedinger equation.[[BR]]a.- The Hartree-Fock (HF) approximation. Differential equation.[[BR]]b.- The Roothaan-Hall equations. The algebraic equation.[[BR]]
# The Born-Oppenheimer approximation. Geometry Optimization.
# Molecular energy and the potential energy surface.
# Analysis of the WFN: Molecular properties.
# Molecular geometry. The concept of molecular structure.
The internal structure of atoms and molecules: Quantum Mechanics.