Single-Course Engelsk 5 ECTS

Introduction to Quantum Chemistry

Overall Course Objectives

The students become acquainted with the quantum concepts that are underlying all of chemistry. The focus of quantum chemistry is on the electronic energy and structure of atoms and molecules, in particular, the quantum theory of the chemical bond. In addition, the students become familiar with the theoretical background needed to use relevant computer software. Finally the students aquire a necessary background for understanding the modern chemical literature.

See course description in Danish

Account for the postulates and general principles of quantum mechanics
Account for the Schrödinger equation for exactly solvable model systems (particle in a box (1D, 3D), free particle, harmonic oscillator (vibrations), rigid rotor (rotations)
Account for the Schrödinger equation of the hydrogen atom and its solutions, including angular momentum
Account for electron spin, spin orbitals, and many-electron wave functions represented by Slater determinants
Solve the Schrödinger equation for atoms and molecules by applying the variational method
Account for term symbols of many-electron atoms
Explain properties of molecules based on molecular orbital descriptions
Apply qualitative molecular orbital descriptions, including Hückel pi-electron theory to interpret properties of molecules
Apply and judge ab initio quantum mechanical methods
Use modern quantum chemical programs to calculate and predict properties of molecules
Account for the limitations of the Hartree-Fock method
Implement/use Python-based programs to solve relevant tasks within the course subject

Postulates and general principles of quantum mechanics: wavefunctions, operators, the Schrödinger equation, Heisenberg’s uncertainty principle. Model systems: particle in a box (1D, 3D), free particle, harmonic oscillator (vibrations), rigid rotor (rotations). The hydrogen atom: angular momentum, atomic orbitals, electron spin, spin-orbit coupling, term symbols. The variational method and perturbation theory. Many-electron atoms: Slater determinants, the Hartree-Fock method, term symbols. Chemical bonding: the Born-Oppenheimer approximation, one- and two-electron molecules, molecular orbitals (MO) described as linear combinations of atomic orbitals (LCAO), the Hartree-Fock-Roothaan equations. Qualitative theory of chemical bonding: qualitative MO theory, the Hückel method. Computational chemistry: basis sets, computer software, molecular properties. Introduction to post-Hartree-Fock methods, e.g. Møller-Plesset perturbation theory (MP2), Configuration Interaction (CI), Density Functional Theory (DFT), etc.
Through a series of computer-based exercises, the students will gain practical experience in using relevant software on specific chemical systems.

01005/01015/01920/01922/26200/26201/26211/01001/01003/01002/01004

lectures and problem solving