Course syllabus adopted 2026-02-18 by Head of Programme (or corresponding).
Overview
- Swedish nameTeoretisk kemi
- CodeKBT380
- Credits7.5 Credits
- OwnerTKTKE
- Education cycleFirst-cycle
- Main field of studyEngineering Chemistry
- DepartmentCHEMISTRY AND CHEMICAL ENGINEERING
- GradingTH - Pass with distinction (5), Pass with credit (4), Pass (3), Fail
Course round 1
- Teaching language Swedish
- Application code 43121
- Maximum participants100
- Open for exchange studentsNo
- Only students with the course round in the programme overview.
Credit distribution
Module | Sp1 | Sp2 | Sp3 | Sp4 | Summer | Not Sp | Examination dates |
|---|---|---|---|---|---|---|---|
| 0126 Laboratory 3 c Grading: UG | 3 c | ||||||
| 0226 Examination 4.5 c Grading: TH | 4.5 c |
In programmes
Examiner
- Martin Rahm
- Professor, Chemistry and Biochemistry, Chemistry and Chemical Engineering
Eligibility
General entry requirements for bachelor's level (first cycle)Applicants enrolled in a programme at Chalmers where the course is included in the study programme are exempted from fulfilling the requirements
Specific entry requirements
The same as for the programme that owns the courseApplicants enrolled in a programme at Chalmers where the course is included in the study programme are exempted from fulfilling the requirements
Course specific prerequisites
Knowledge equivalent to the content in the courses General chemistry 1 & 2, Fundamentals of program development, Linear algebra and differential equations, Multivariable calculus, Physics, and Physical chemistry.Aim
The purpose of the course is to introduce how theoretical models of molecules and their interactions can be derived from fundamental principles of quantum mechanics and applied to the simulation and interpretation of experimental results, as well as to provide familiarity with computational chemistry tools across different levels of complexity and approximation.Learning outcomes (after completion of the course the student should be able to)
1. Describe the principles and limitations of quantum-chemical methods that approximate solutions to the Schrödinger equation for molecules.2. Use quantum-chemical software to model and solve chemical problems.
3. Explain how the chemical and thermodynamic properties of a substance relate to its molecular properties.
4. Present and discuss methods and results related to learning outcomes 13 in written and oral form.
Content
Approaches for calculating many-electron wavefunctions, including Hückel, HartreeFock, and postHartreeFock methods. Basis functions and the variational principle. Roothaans equations. Calculation of matrix elements of the Fock operator using Gaussian basis functions. Molecular orbital theory and symmetry, density functional theory, theories of bonding within and between molecules. Potential energy surfaces and transition state theory. Boltzmann distribution and thermodynamic partition functions. Modelling of reactions in the gas phase and in solution.Organisation
The course consists of lectures, problem-solving sessions, and laboratory exercises. The exercises aim to provide a deeper understanding of how chemical phenomena depend on fundamental physical properties, and to increase proficiency in the use of quantum-chemical and related computational software.Literature
"Molecular Quantum Mechanics", Peter Atkins & Ronald Friedman, 5th edition, Oxford University Press, New York, 2011.Additional articles/materials are available on the course website.
Examination including compulsory elements
Laboratory reports from computer-based laboratory exercises using an advanced quantum-chemical software package (Pass/Fail). A selection of the reports will be followed up by a mandatory discussion with the examining teacher, after which a grade will be awarded for the report.Written examination (5/4/3/Fail).
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 about disability study support.