Quantum Chemistry

Academic Year 2023/2024

Part of the teaching team of the laboratory activities. Responsible professor: Ricard Gelabert.

Academic Year 2022/2023

Part of the teaching team of the laboratory activities. Responsible professor: Ricard Gelabert.

Contents

Theory Lectures

• Part 1: Foundations of Quantum Mechanics. History background. Mathematical basis. Postulates of quantum mechanics. Heisenberg’s uncertainty principle. Model systems: particle in a box, harmonic oscillator.
• Part 2: Atomic Structure. Angular momentum. Hydrogen atom. Spin. Many-electron atoms. Antisymmetry principle. Slater determinants. Exclusion principle. Approximate methods: variational method. Aufbau principle. Periodic table.
• Part 3: Molecular Structure. The molecular Hamiltonian. The Born-Oppenheimer approximation. The H2+ molecule. The MO-LCAO approximation. The H2 molecule. Qualitative studies: diatomic and poliatomic molecules.
• Part 4: Theoretical and Computational Chemistry. Determination of Electronic Structure. The Hartree-Fock method. Basis sets. Electron correlation. The configuration interaction method. Density functional methods.
• Part 5: Theoretical and Computational Chemistry. Potential Energy Surfaces. Potential energy hypersurfaces. Stationary points: minima and saddle points. Significance of stationary points. Finding stationary points. Applications: molecular structure, thermodynamics and dynamics of chemical reactions, spectroscopy.

Lab Sessions

• Session 1. Model Systems. Particle in a box, harmonic oscillator.
• Session 2. Electronic Structure I. Hartree-Fock method. Basis sets.
• Session 3. Electronic Structure II. Optimization of molecular geometries. Chemical Reactivity I. Chemical thermodynamics.
• Session 4: Chemical Reactivity II. Reaction kinetics.