• To explain the application of the laws of thermodynamics to chemical reactions.
• To reinforce the basic ideas on factors affecting the rates of chemical reactions and quantify the kinetics.
• To advance knowledge of basic concepts of quantum mechanics.
• To advance knowledge of quantitative analysis of molecular spectra.
• To make students familiar with the basic ideas of photochemistry.

(LO1) Demonstrate an understanding of the laws of thermodynamics and how they can be applied to thermochemical calculations

(LO2) Show ability to employ the methods of chemical kinetics to describe and analyse the time-dependence of chemical processes.

(LO3) Demonstrate an understanding of the basic concepts of quantum mechanics, including operators and wavefunctions, and their application to simple systems.

(LO4) Show an understanding of different types of molecular energy levels, the forms of spectroscopy which involve transitions between them, and how molecular quantities can be extracted from the spectra.

(S1) Critical thinking and problem solving - Evaluation

(S2) Critical thinking and problem solving - Problem identification

(S3) Numeracy/computational skills - Reason with numbers/mathematical concepts

(S4) Numeracy/computational skills - Confidence/competence in measuring and using numbers

(S5) Numeracy/computational skills - Problem solving

Lectures: 38 lectures, to be complemented by one or more revision lectures at the end of term.

Workshops: The material presented at the lectures and its application for solving problems is supported by 8 x 2 hr workshops given over the two semesters.
Questions will cover fundamentals, background, practice and more advanced problems (10% in each semester).

*Lectures: 38 hr
*Workshops: 16 hr

Thermodynamics
1. Revision of material in Chem152: Ideal gas equation, standard states, laws of thermodynamics
2. Second law of thermodynamics, entropy changes with expansion, heating, phase transition and in the surroundings, Standard reaction entropy, spontaneity of chemical reactions, statistical thermodynamics: configurations, weights, most probable distribution (the Maxwell-Boltzmann distribution.) Entropy, S=k ln W. Concept of the partition function q. Relation of q to thermodynamic properties.
3. Gibbs free energy, changes at constant temperature or pressure, condition of stability. Equilibrium constant K, relation to Gibbs free energy, variation with temperature and pressure, relation to mole fraction.
4. Measurement of heat and work, Heat influx during expansion, Heat capacity at constant volume or pressure, temperature dependence of internal energy and enthalpy.
5. Real gases, deviations from ideal behaviour, virial and van der Waals equations of stat e.
6. Ideal liquids and solutions. Raoult's law. The chemical potential of components in ideal mixtures: standard and reference states. Colligative properties. Deviations from ideality.
7. Phase transition of pure substances and mixtures; enthalpy and entropy change upon phase transition; phase diagrams.

Kinetics
1.Revision of material in Chem152: Chemical reaction rates, rate equation, reaction orders, integrated rate equations, half-life, activation energy barriers and Arrhenius equation.
2.Derivation of zero-, first- and second order integrated rate eqns. Determination of reaction order and rate constant: straight plots. Half-life time of a reaction.
3.Kinetic gas model, collision rates. Simple collision theory (SCT). Potential energy barriers. Reactive Encounters. Comparison of SCT with experimental results. Steric hindrance.
4.Consecutive reactions. The rate determining step.
5.Parallel reactions. Reverse reaction and relaxation towards eq uilibrium.
6.Pre-equilibrium; steady state approximation. Diffusion-controlled reactions.
7.Michaelis-Menten Mechanism. Lindemann-Hinshelwood mechanism. Chain reactions.
8.Kinetics of excited state decay, quantum yield, fluorescence quenching, photochemical reactions

Photochemistry
1.Dissociation induced by electronic transitions: Bound - bound and bound - free (continuum) transitions.
2.Jablonski diagram, radiative and non-radiative decay processes, fluorescence and phosphorescence.
Quantum mechanics
1.Basic postulates of quantum mechanics and their interpretation, including: wave-functions and Born interpretation and Heisenberg uncertainty relations.
2.Methods of quantum mechanics including: properties of operators and the relationship to physical observables, eigenvalue equations and expectation values, transition dipole moments.
3.Hamiltonian and momentum operators, the basics of the Schrödinger equation.
4.Examples of the Schrödinger equation, including: particle in a one-dimensional box, particle on a ring, tunnelling, atomic and molecular energy levels, potential energy curves, the Born-Oppenheimer Approximation.
5.Bonding in simple molecules.

Spectroscopy
1.The basics of spectra formation: transitions, energy scales, line widths.
2.Rotation spectra of diatomics: eigenvalues, selection rules, line spacing, quantitative description.
3.Harmonic oscillator model of molecular vibrations: eigenvalues, selection rules.
4.The rotation-vibrations spectrum: qualitative appearance, line spacings in the harmonic oscillator rigid rotor approximation, quantitative description.
5.Anharmonicity: comparison to harmonic oscillator, effects on IR spectra.
6.Vibrations of polyatomics (revision).
7.Electronic transitions: the Franck-Condon Principle, selection rules, vertical transitions, vibrational structure.