CB2070 Molecular Quantum Mechanics 7.5 credits

Molekylär kvantmekanik

The course aims to provide fundamental knowledge and introduce selected tools needed to perform quantum mechanical calculations at the molecular level. It addresses students in physics and applied mathematics as well as mathematical- and physical-oriented chemists. It primarily addresses students with a basic understanding of quantum mechanics.

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Offering and execution

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Course information

Content and learning outcomes

Course contents *

Hamiltonian operators, Pauli principle, Born–Oppenheimer approximation, electronic structure theory, wave functions, electron densities, molecular orbitals, Slater determinants, Hartree–Fock, orbital energy and Koopmans’ theorem, group theory and symmetry, spin for many-electron systems, electron correlation, potential-energy surfaces, structure optimization, transition states and reactions, normal coordinates and vibrational motion, time-dependent perturbation theory and light–matter interaction.

Intended learning outcomes *

After completed course you should be able to:

  • form and use wave functions and operators for many-electron systems
  • characterise the symmetry of wave functions and thereby understand spectroscopic selection rules
  • explain strong covalent bonds in terms of wave functions
  • explain the correlated motions of electrons
  • perform calculations of approximate wave functions with help of computers

Course Disposition

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Literature and preparations

Specific prerequisites *

Completed course in Quantum Mechanics

Recommended prerequisites

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Equipment

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Literature

Provided in course-PM no later than three weeks before course start

Examination and completion

If the course is discontinued, students may request to be examined during the following two academic years.

Grading scale *

A, B, C, D, E, FX, F

Examination *

  • LAB1 - Laboratory work, 2.5 credits, Grading scale: P, F
  • TEN1 - Written exam, 5.0 credits, Grading scale: A, B, C, D, E, FX, F

Based on recommendation from KTH’s coordinator for disabilities, the examiner will decide how to adapt an examination for students with documented disability.

The examiner may apply another examination format when re-examining individual students.

The examiner, in consultation with the KTH Disability Coordinator (Funka), decides on any adapted examination for students with documented permanent impairment.

In group exercises, all group members share a collective responsibility for the work.

Laboration reports can be complemented

Opportunity to complete the requirements via supplementary examination

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Opportunity to raise an approved grade via renewed examination

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Examiner

Patrick Norman

Ethical approach *

  • All members of a group are responsible for the group's work.
  • In any assessment, every student shall honestly disclose any help received and sources used.
  • In an oral assessment, every student shall be able to present and answer questions about the entire assignment and solution.

Further information

Course web

Further information about the course can be found on the Course web at the link below. Information on the Course web will later be moved to this site.

Course web CB2070

Offered by

CBH/Theoretical Chemistry and Biology

Main field of study *

Engineering Physics

Education cycle *

Second cycle

Add-on studies

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