5 ECTS credits
125 h study time

Offer 1 with catalog number 4015813ENR for all students in the 1st semester at a (E) Master - advanced level.

Semester
1st semester
Enrollment based on exam contract
Impossible
Grading method
Grading (scale from 0 to 20)
Can retake in second session
Yes
Taught in
English
Partnership Agreement
Under interuniversity agreement for degree program
Faculty
Faculty of Science and Bio-engineering Sciences
Department
Chemistry
Educational team
Paul Geerlings
Frank De Proft (course titular)
Activities and contact hours

26 contact hours Lecture
26 contact hours Seminar, Exercises or Practicals
Course Content

Part 1:From atomic/molecular energy levels to spectral transitions

     1.1 Basic notions of spectrosopy (recapitulation))
     1.2 Atomic Spectroscopy
               .Selection Rules for the Hydrogen Atom
                .Energy-levels for multi-electron- atoms: influence of correlation     and relativistic effects.
                .Spectral transitions and selection rules.
      1.3 Molecular Spectroscopy: basic principles and partitioning of the molecular energy
   
      1.4 Vibrational energy-levels and selection rules
           .Diatomic molecules:the harmonic model and anharmonicity corrections
           .Polyatomic Molecules:IR and Raman spectroscopy.
      1.5 Rotational Spectroscopy
            .Rotational energy-levels and selection-rules.

       Appendix (seminar -WPO) : e.s.r. and NMR spectra

Part 2 From energy-levels to macroscopic thermodynamic behaviour

       2.1 Basic principles of Statistical Mechanics:non-interacting molecules
             .Boltzmann-distribution
             .Partition function
             .Internal energy
       2.2 Some applications of non- interacting molecules
              .Factorisation of the partition function
              .Thermodynamic properties of ideal gases
              .Equipartition theorem
              .Partition functions for internal degrees of freedom(rotations, vibrations, electronic)
       2.3 Canonical ensemble and indistinguishability
               .From the Canonical ensemble to thermodynamic functions
               .The Sackur-Tetrode equation for the entropy of atoms.
               .Equilibrium constants for ideal gases.

Course material
Handbook (Recommended) : Molecular Quantum Mechanics, P.W.Atkins ans R.S.Friedman, Fourth Edition, Oxford University Press,Oxford, 9780199541423, 2010
Course text (Recommended) : Molecular Physical chemistry - Moleculaire fysische chemie, Geerlings - Finsy, VUB, 2220170000725, 2015
Handbook (Recommended) : Matter in Equilibrium, Statistical Mechanics and Thermodynamics, R.S.Berry,S.A.Rice and J.Ross, Second Edition, Oxford University Press,Oxford, 9780195147490, 2002
Handbook (Recommended) : Physical Chemistry, P.W.Atkins and J.De Paula, Eighth Edition, Oxford University Press,Oxford, 9780198769866, 2017
Additional info
Basic references
1. P.W.Atkins ans R.S.Friedman, Molecular Quantum Mechanics,Fourth Edition,Oxford University Press,Oxford , 2005.
2.P.W.Atkins and J.De Paula, Atkins' Physical Chemistry ,Eighth Edition,Oxford University Press,Oxford, 2008.
3. R.S.Berry,S.A.Rice and J.Ross, Matter in Equilibrium, Second Edition, Oxford University Press, Oxford,2002.

Selected lecture notes will also be available.
Learning Outcomes

General competencies

The aim of the first part of this course is ,starting from the energy-levels of atoms and molecules, obtained through Quantum Mechanics/Quantum Chemistry, to give insight into their fundamental role in the interpretation of atomic and molecular (rotational, vibrational, electronic)spectra.This part thereby gives further theoretical support to the course on structure determination in 3BA.
The second part shows how these same energy-levels give access, in a statistical-mechanical context ,via the partition function, to the classical thermodynamical state functions (energy,free energy, entropy..)and how finally equilibrium constants of chemical reactions can be evaluated.In this sense a link is drawn to the course on Thermodynamics in 2BA.

Grading

The final grade is composed based on the following categories:
Other Exam determines 100% of the final mark.

Within the Other Exam category, the following assignments need to be completed:

  • Written open book exam with a relative weight of 1 which comprises 100% of the final mark.

    Note: Written part (Problems-Open book)

Additional info regarding evaluation
Written part (Problems-Open book) followed by an oral exam with written preparation (theory).
This combination permits to assess physical and chemical insight ,computational skill, and strength in analysis and synthesis .
Allowed unsatisfactory mark
The supplementary Teaching and Examination Regulations of your faculty stipulate whether an allowed unsatisfactory mark for this programme unit is permitted.

Academic context

This offer is part of the following study plans:
Master of Chemistry: Profile Education (only offered in Dutch)
Master of Teaching in Science and Technology: chemie (120 ECTS, Etterbeek) (only offered in Dutch)