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Home TOPICS Introduction to Quantum Chemistry and Molecular Modeling.

Introduction to Quantum Chemistry and Molecular Modeling.

by Baudilio Tejerina

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:

  1. Introduction.
  2. The molecular Hamiltonian and the solution of the Schroedinger equation.
    a.- The Hartree-Fock (HF) approximation. Differential equation.
    b.- The Roothaan-Hall equations. The algebraic equation.
  3. The Born-Oppenheimer approximation. Geometry Optimization.
  4. Molecular energy and the potential energy surface.
  5. Analysis of the WFN: Molecular properties.
  6. Molecular geometry. The concept of molecular structure.



The internal structure of atoms and molecules: Quantum Mechanics.
