Syllabus for Chemical Bonding and Computational Chemistry

Learning outcomes

On completion of the course, the student should be able to:

• predict structure, bonding and reactivity of molecules with the help of qualitative molecular orbital and valence bond theory
• apply important physical/mathematical models used in theoretical and computational chemistry to describe experimentally measurable properties
• account for and compare different theories and models relating to today's quantum-mechanical and statistical-mechanical computational chemistry methods and explain fundamental concepts in statistical thermodynamics and quantum chemistry
• suggest and justify choices of suitable computational methods in the study of structure, bonding and dynamics in different areas of chemistry
• perform various types of computer calculations relevant to chemical problems and critically analyse the calculated molecular and ensemble properties

Content

Electron density and chemical bonding. Intermolecular interactions and force fields. Solvent effects and crystal effects. Qualitative MO- and VB theory. Hartree-Fock calculations. DFT calculations. Basis-sets. Electron correlation methods. Basic statistical thermodynamics, Monte Carlo and Molecular dynamics simulations. Geometry optimisations. Molecular and ensemble properties from calculated data. Computational chemistry applied to the study of molecular, macromolecular, and material and bulk properties

Instruction

Lectures, lessons, and laboratory work.

Assessment

Written exam (6 credits). Mandatory laboratory work (4 credits).

If there are special reasons for doing so, an examiner may make an exception from the method of assessment indicated and allow a student to be assessed by another method. An example of special reasons might be a certificate regarding special pedagogical support from the disability coordinator of the university.