Entry requirements

Chemistry 40 points. Mathematics and statistics NV1, 10 credit points.

Aims

On completion of the course the student shall be able to:

- Account for some of the fundamental concepts of quantum mechanics and be able to relate them to aspects of molecular properties and chemical bonding.

- Know the basic rules and terminology used to describe molecular symmetry and be able to apply these to chemical problems (molecular structure, reactivity, stereochemistry, vibrational spectroscopy).

- Predict structure, bonding and reactions for molecules using qualitative MO theory. Specifically, the student shall be able to construct molecular orbitals using the fragment orbital method.

- Account for some important theoretical concepts and models in use in modern Quantum Chemistry.

-Calculate structure, electron density, stability and potential energy surfaces for molecular systems using quantitative computer calculations of ab initio and DFT type, with special emphasis on the Hartree-Fock method.

-Describe the ideas behind analytical force-fields (for use in computer simulations) and how these are related to intra- and intermolecular chemical bonding.

-Account for the fundamental concepts in statistical thermodynamics.

- Calculate structural, dynamical and thermodynamic properties of simple liquids and gases by means of statistical-mechanical computer simulations, such as Monte Carlo and Molecular Dynamics simulations.

-Make a critical evaluation of the physical quantities (such as molecular and ensemble properties) resulting from the computational chemistry calculations.

Content

Basic quantum mechanics, the Schrödinger equation, atomic orbitals, molecular orbitals, the LCAO approximation, molecular symmetry, connection between spectra and quantum-mechanical concepts, qualitative MO theory, Hartree-Fock calculations, basis sets, electron correlation methods, DFT calculations, numerical minimisation methods (geometry optimisation), intermolecular interactions, molecular mechanics and force fields, basic statistical thermodynamics, Monte Carlo simulations, Molecular dynamics simulations, applications of computational chemistry e.g. pharmaceutical chemistry and materials chemistry.

Instruction

Lectures, exercises and (compulsory) computational laboratory work. Lectures from representatives of various application areas of computational chemistry, including industry. Training in oral and written presentation.

Assessment

A written exam is held at the end of the course. For completed course the laboratory practicals also have been approved. Students who have not passed the written exam have the right to take a new examination at the end of the autumn semester, after Christmas vacations and at the end of the spring semester.