KD2040 Quantum Chemistry and Spectroscopy 9.0 credits

• Educational level

  Second cycle

• Academic level (A-D)

  D

• Subject area

• Grade scale

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

At present this course is not scheduled to be offered.

Learning outcomes

To provide the first practical experience and the future starting point for solving structural and dynamical problems in chemistry by applying spectroscopic experiments and quantum chemical calculations.

Course main content

The course consists of three parts of roughly the same length. The essential quantum mechanics that is required later is covered in the first part. The basic quantum mechanical principles and their applications to model systems once mentioned in the basic course are discussed in detail. Approximative tools such as the perturbation theory and the variation method are introduced.

Basic molecular spectroscopy is treated in the second part of the course. Different kinds of interaction between electromagnetic radiation and molecules are discussed which then leads to the basic principles of various optical (such as infrared and Raman) and magnetic resonance (such as NMR and ESR) spectroscopies. Time-domain spectroscopies using short pulses of radiation and applied to studies of rapid chemical dynamics are discussed. The particularly powerful nuclear magnetic resonance spectroscopy is treated in more detail in the course KD2060, NMR Spectroscopy.

Methods of quantum chemical calculations and their applications in chemistry and biochemistry are treated in the third part of the course:

• the Hartree-Fock method; theoretical background and implementation.

• Calculations of molecular properties; energies, molecular geometries, vibrational spectra and electrostatic potentials.

• Quantum chemical studies of intermolecular interactions; chemical reactivity and biological activity.

This part of the course includes two quantum-chemical calculation assignments where a modern quantum chemical software package is used for computing molecular properties and for analysing chemical problems.

Eligibility

The basic courses in chemistry and mathematics for K.

Literature

1. A. I. M. Rae: Quantum Mechanics, 3rd ed., Institute of Physics, 1993.

2. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Dover, 1995.

Examination

• LAB1 - Laboratory Work, 3.0 credits, grade scale: P, F
• TEN1 - Examination, 6.0 credits, grade scale: A, B, C, D, E, FX, F

Requirements for final grade

1. Combined written/oral examination; voluntary student seminars may replace the oral part, 6 credits.
2. Fulfilled laboratory course and calculation assignment, 3 credits.

Offered by

CHE/Chemistry

Contact

Tore Brinck , tore@physchem.kth.se, 08-790 8210, István Furó, ifuro@physchem.kth.se,

Examiner

István Furó, ifuro@physchem.kth.se, Tore Brinck, tore@physchem.kth.se

Supplementary information

Replaces by course KD2360

Add-on studies

KD2060, NMR Spectroscopy

Version

Course plan valid from: Autumn 07.
Examination information valid from: Autumn 07.