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

ASSESSMENT

Exam session 1st Semester
Assessment Profile:
Element type Element weight (%)
1. Examination (3hrs) 90
2. Course work 10

Course Requirements:
• Compulsory elements consist of workshops, with attendance at workshops required.
• Both Coursework and Examination must be passed at 40 %.