Principles of Modern Physical Chemistry


Unit code: CHEM40221
Credit Rating: 10
Unit level: Level 4
Teaching period(s): Semester 1
Offered by School of Chemistry
Available as a free choice unit?: N

Requisites

None

Aims

The programme unit aims:

  • To present core physical chemistry courses on statistical thermodynamics, potential energy surfaces, photochemistry/reaction dynamics, and NMR

Overview

Statistical Thermodynamics (Prof P.M. Budd, 6 lectures)

  • Introduction.  Boltzmann distribution.
  • Molecular partition function (translational, rotational, vibrational, electronic)
  • Molecular energy.  Internal Energy.  Entropy.
  • Ensembles.  Canonical partition function.  Helmholtz energy.  Pressure.
  • Gibbs Energy.  Equilibrium constant.
  • Example class.

Chemical Properties from Potential Energy Surfaces (Dr. N.A. Burton, 6 lectures)

  • potential energy surfaces (PES): Born-Oppenheimer approximation; revision of stationary points & reaction coordinate for collinear triatomic reactions; reaction dynamics on a PES; early and late transition states; reactant/product energy partitioning; use in chemical lasers
  • thermodynamic properties derived from PES: thermal corrections and internal energy, enthalpy and entropy; adiabatic and diabatic descriptions of the PES; Evans-Polanyi model; Hammond’s postulate; non-adiabatic dynamics
  • transition state theory and the Eyring equation: assumptions, derivation, symmetry and statistical factors, criticisms, tunnelling; detailed application to the F + H2 reaction.

Photochemistry (Prof A.B. Horn, 6 lectures)

  • the basic laws of photophysics and photochemistry
  • excited states and their role in chemistry and spectroscopy
  • experimental measurement of photochemical processes

Modern NMR Spectroscopy (Dr. M. Nilsson, 6 lectures)

  • nuclear spin and magnetism, chemical shifts and scalar couplings
  • bulk nuclear magnetism and the Bloch equations
  • pictorial description of pulse Fourier transform NMR
  • nuclear spin relaxation and the nuclear Overhauser effect
  • multiple pulse NMR experiments
  • two-dimensional (2D) NMR

Teaching and learning methods

4 sets of 6 lectures on each of the above topics, supplemented by small group tutorials.  Each student has a physical tutor to provide general academic and personal guidance during the course programme.

Knowledge and understanding

Students should be able to:

  • use statistical thermodynamics to predict gaseous properties
  • understand the use of potential energy surfaces to study reaction dynamics
  • appreciate the synergy of kinetics and thermodynamics
  • understand the interaction of light with matter
  • understand modern experimental methods to study reaction dynamics
  • understand the theoretical framework of NMR spectroscopy

Intellectual skills

Knowledge covering the ‘principles of modern physical chemistry’ is presented primarily in lectures.  This material is reinforced in tutorials, in which students are expected to participate and demonstrate their understanding of the topics.

Transferable skills and personal qualities

  • Problem-solving skills, numeracy and mathematical skills, analytical skills

Assessment methods

  • Written exam - 100%

Recommended reading

  • P Atkins and J de Paula, Atkins’ Physical Chemistry (10th Ed), OUP, 2014
  • A. Maczek, Statistical Thermodynamics, Oxford Chemistry Primers, 58, OUP, 1998
  • C.E. Wayne and R.P. Wayne, Photochemistry, Oxford Chemistry Primers, 39, OUP, 1996
  • Keeler, Understanding NMR Spectroscopy, 2nd ed., Wiley 2010

Other references will be given during the lecture course.

Feedback methods

Students will attend three small group tutorials during the course, at which they will receive feedback both on their performance on set questions and on their progress with the course.

Study hours

  • Assessment written exam - 2.5 hours
  • Lectures - 24 hours
  • Tutorials - 3 hours
  • Independent study hours - 70.5 hours

Teaching staff

Peter Budd - Unit coordinator

Neil Burton - Unit coordinator

Andrew Horn - Unit coordinator

Lars Nilsson - Unit coordinator

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