Advanced Physical Chemistry

Overview

Staff:
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 (Module co-ordinator)
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):
 Catalysis
 Energetic diagrams
 Rate equations
 Limiting cases
 Kinetic studies

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

Learning outcomes:
 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 the 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

At the skills level, the module focuses on abilities relating to numerical problem solving in which practice is given in the fields of kinetics, photochemistry, quantum chemistry and quantum mechanics.

Assessment

Assessment:
Examination 90% (180 mins), Course work 10%
Course Requirements:
Both Coursework and Examination must be passed at 40 %.
100% attendance at workshops.