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.

\widehat {H}  \Psi  = E  \Psi


The internal structure of atoms and molecules: Quantum Mechanics.

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