Advanced Physical Chemistry (SA)

Overview

STAFF

NAME CONTRIBUTION
Professor S. Bell
s.bell@qub.ac.uk EXCITED STATE CHEMISTRY (5 Lectures and 1 seminar)
Dr P. Dingwall
p.dingwall@qub.ac.uk HOMOGENEOUS CATALYSIS AND KINETICS (7 Lectures, 1 workshop)
Dr. M. Huang
m.huang@qub.ac.uk COMPUTATIONAL CHEMISTRY (9 Lectures, 1 seminar and 3 workshops)
Dr I.Lane
i.lane@qub.ac.uk REACTION DYNAMICS (9 Lectures):

REACTION DYNAMICS (9 Lectures):
• Introduction
• Background revision of quantum theory and classical physics: simple collisions (classical) as a model of chemical reactions: gas phase collisions: a very simple collision theory: definition of reaction cross-section: connection between cross-section and rate of reaction.
• Theoretical methods
• Newton diagrams and kinematics: semi-classical scattering picture of reaction dynamics.
• Symmetry and calculation of potential energy surfaces: reduced mass and trajectories: Polanyi’s rules
• Experimental methods
• State-to-state reaction dynamics: molecular beams: laser-based preparation and detection techniques: multiple reaction pathways.

COMPUTATIONAL CHEMISTRY (9 Lectures and 1 seminar):
• Force field methods.
• Semi-empirical methods.
• Hartree-Fock method.
• DFT and CI.
• Molecular dynamics

HOMOGENEOUS CATALYSIS AND KINETICS (7 Lectures, 1 workshop):
• Construct and read energetic diagrams, identifying the rate-determining step(s) and catalyst resting state(s).
• Derive the rate law for a catalytic cycle and use it to discriminate between different likely mechanistic proposals.
• Understand the origin of stereoselection in asymmetric catalysis and the consequences of the Curtin-Hammett principle for determining reaction selectivity.
• Understand and design experiments to extract relevant information from a catalytic reaction using graphical rate equation methods.

EXCITED STATE CHEMISTRY (5 Lectures and 1 seminar):
• Populating molecular excited states.
• Photophysical and photochemical decay mechanisms, Jablonski diagrams.
• Rates of excited state processes, lifetimes and quantum yields.
• Quenching of excited states, Stern-Volmer plots, energy transfer.
• Experimental measurement of fast processes, flash photolysis and pump-probe techniques.
• Ultrafast reactions and the limits of chemical reactivity.

Learning Objectives

On completion of this module the students will have an understanding of (i) basic foundations of quantum theory; (ii) some simulation techniques; (iii) kinetics and homogeneous catalysis; and (iv) excited state process of molecules.
In particular, students will be able to:
• Use some computing programs to calculate important properties in chemistry, such as structures of molecules and solids and bonding energies.
• Construct and read energetic diagrams, identifying the rate-determining step and catalyst resting state
• Derive the rate law for a catalytic cycle and use it to discriminate between different likely mechanistic proposals.
• Understand and design experiments to extract relevant information from a catalytic reaction using graphical rate equation methods.

Skills

Skills Associated With Module:
• At the skills level, the module focuses on abilities relating to numerical problem solving in which practice is given in areas of kinetics, photochemistry and quantum chemistry.

Assessment