Course content

- Introduction to quantum mechanics via simple model systems

-Connection between quantum mechanics and thermodynamics

- Atomic structure

- Born-Oppenheimer approximation and molecular orbital theory

- Pauli principle and electron spin

- Symmetry of molecules and elementary group theory

- Electronic transitions

- Theoretical background for rotational, vibrational and electronic (UV-VIS) spectroscopy

-Statistical Thermodynamics

Learning outcome

After finishing the course, the student is expected to:

• Account for fundamental principles in quantum chemistry, such as energy levels and structure of atoms and molecules
• Account for and the application of molecular orbital models.
• Connect various energies of the molecule to rotational. vibrational and electronic (UV-VIS in particular) spectroscopic methods
• Apply quantum chemical methods to describe experimental observables such as molecular structure and heat capacity
• Apply elementary group theory to describe molecular symmetry and properties like dipolmoments and allowed/forbidden transitions.
• Explain the connection between quantum mechanics and thermodynamics by use of statistical thermodynamics
• Apply numerical modelling of molecular properties by use of python programming

Learning methods and activities

Lectures (4 hours per week)), and some mandatory exercises have to be approved before final examination (specified at course start). Several exercises require the use of python programming.

Expected work load in the course is 200-225 hours.

Compulsory assignments

• Mandatory assignments

Recommended previous knowledge

Basic knowledge of mathematics and chemistry at a university level.

Course materials

P.W. Atkins: Physical Chemistry, 11. ed., Oxford Univ. Press, Oxford, 2018. Lecture notes and exercises.

Credit reductions