Course syllabus for Theoretical chemistry

Course syllabus adopted 2024-02-08 by Head of Programme (or corresponding).

Overview

  • Swedish nameTeoretisk kemi
  • CodeKBT064
  • Credits7.5 Credits
  • OwnerTKKEF
  • Education cycleSecond-cycle
  • Main field of studyChemical Engineering with Engineering Physics
  • DepartmentCHEMISTRY AND CHEMICAL ENGINEERING
  • GradingTH - Pass with distinction (5), Pass with credit (4), Pass (3), Fail

Course round 1

  • Teaching language Swedish
  • Application code 54119
  • Maximum participants40
  • Block schedule
  • Open for exchange studentsNo
  • Only students with the course round in the programme overview.

Credit distribution

0124 Intermediate test 2.5 c
Grading: UG		0 c0 c2.5 c0 c0 c0 c
0224 Project 2.5 c
Grading: TH		0 c0 c2.5 c0 c0 c0 c
0324 Laboratory 2.5 c
Grading: TH		0 c0 c2.5 c0 c0 c0 c

In programmes

Examiner

Eligibility

General entry requirements for Master's level (second cycle)
Applicants enrolled in a programme at Chalmers where the course is included in the study programme are exempted from fulfilling the requirements above.

Specific entry requirements

English 6 (or by other approved means with the equivalent proficiency level)
Applicants enrolled in a programme at Chalmers where the course is included in the study programme are exempted from fulfilling the requirements above.

Course specific prerequisites

Fundamental chemistry (corresponding to KBT255), thermodynamics and basic knowledge in programming.

Aim

The course shows how theoretical models for molecules and their interactions are built from the fundamentals of quantum mechanics, and how such models can be used to interpret, simulate and forecast the outcome of experiments.  Furthermore, the course gives the basic foundation of statistical physics for calculation of thermodynamic state functions. The course aims to train skills in the use of a number of computational chemistry tools, on different levels of approximation and complexity. The time is equally shared between theory classes and teacher-assisted computer sessions.

Learning outcomes (after completion of the course the student should be able to)

  1. Describe the structure, principles and limitations of the ab initio Hartree-Fock method as an approximate solution to the Schrödinger equation for molecules.
  2. Develop a Hartree-Fock program for multinuclear hydrogen ions in MatLab.
  3. Use quantum chemistry programs to model and solve chemical problems.
  4. Explain how the thermodynamical properties of a substance is related to its molecular properties.
  5. Present and discuss methods and results from learning outcomes 1-4 in written form.

Content

Many-electron wave functions. Basis functions and the variational principle. The Roothaan equations. Calculation of the Fock operator matrix elements with Gaussian basis functions. Efficient programming in MatLab. Molecular Orbital Theory and symmetry, density functional theory, theories of chemical bonding of atoms in molecules. Potential energy surfaces and transition state theory. The canonic ensemble, the partition function, energy levels and the Boltzmann distribution. Calculation and derivation of entropy, internal energy, heat capacity and temperature.

Organisation

The course consists of lectures, computer exercises and a project. The computer exercises aim to give a deepened understanding of how chemical phenomena depend on fundamental physical properties, and also to give skills in the use of quantum chemistry and similar computational programs. In the project, code-development in MatLab, computer-assisted calculations, and analysis of results is a central part.

Literature

Literature will be communicated on the course home page.

Examination including compulsory elements

Intermediate test in statistical thermodynamics (pass/fail).
Individual project report describing the development of and studies with a quantum chemical program (5/4/3/fail).
Laboratory reports of computer exercises with an advanced quantum chemistry program package (5/4/3/fail).
A selection of the reports will be followed up by mandatory discussion with the examining teacher, whereafter a grade can be set.

The course examiner may assess individual students in other ways than what is stated above if there are special reasons for doing so, for example if a student has a decision from Chalmers on educational support due to disability.