Syllabus for Chemical Bonding and Computational Chemistry

Kemisk bindning med beräkningskemi

  • 10 credits
  • Course code: 1KB550
  • Education cycle: Second cycle
  • Main field(s) of study and in-depth level: Physics A1N, Chemistry A1N
  • Grading system: Fail (U), Pass (3), Pass with credit (4), Pass with distinction (5)
  • Established: 2007-03-15
  • Established by:
  • Revised: 2018-08-30
  • Revised by: The Faculty Board of Science and Technology
  • Applies from: week 24, 2019
  • Entry requirements: 120 credits with 60 credits in chemistry. Quantum Mechanics, Chemical Bonding and Spectroscopy, 10 credits, is recommended. English language proficiency that corresponds to English studies at upper secondary (high school) level in Sweden ("English 6").
  • Responsible department: Department of Chemistry - Ångström Laboratory

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 test at the end of the course and/or during the course and corresponds to 6 credits. The laboratory work corresponds to 4 credits. The final grade is weighted.

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.

Reading list

The reading list is missing. For further information, please contact the responsible department.