Chemical Bonding, Reactivity and Surfaces
| Code | School | Level | Credits | Semesters |
| CHEM3064 | Chemistry | 3 | 20 | Full Year UK |
- Code
- CHEM3064
- School
- Chemistry
- Level
- 3
- Credits
- 20
- Semesters
- Full Year UK
Summary
Chemical Bonding and Reactivity
Potential energy surfaces. Vibrations of polyatomic molecules. Anharmonicity and vibrational coupling. Density of states. Born-Oppenheimer approximation. Boltzmann distribution. Collisional activation. Simple collision theory and the Arrhenius equation. Partition functions. RRK and transition state theory. Hartree-Fock theory. Basis sets. Electron correlation. Density functional theory. Calculation of infrared spectra.
Solids
Relationship between structure and properties of solids. Structure of Solids: Common structural types, reciprocal lattice, Brillouin zones. Electronic Structure: Sommerfield model, Fermi energy, Femi-Dirac distribution, Electronic conductivity, Band Structure, Nearly free electron model, Tight binding model. Metals, Semi-metals, Semi-conductors, Insulators. Characterization: X-ray spectroscopies, photoelectric effect. Semi-conductors: intrinsic, extrinsic, optical properties, photoconductivity, junctions, devices, LEDs, solar cells.
Interfaces and Surfaces
General introduction. Getting UHV, surface techniques, electron spectrometer, Auger electron spectroscopy. Surface Structure. Miller indices, 2D Bravais nets, relaxation and reconstruction, Wood and matrix notation. X-ray photoelectron spectroscopy, Einstein's equation, chemical shift, Koopmans theorem. Fermi level, work function, contact potential difference, scanning tunnelling microscope. Ultra-violet photoelectron spectroscopy. Adsorption kinetics, accommodation, sticking, Langmuir and precursor state kinetics. Desorption, temperature programmed desorption, reaction mechanisms, Eley-Rideal, Langmuir-Hinshelwood.
Target Students
BSc/MSci Chemistry OR Medicinal and Biological Chemistry OR Chemistry and Molecular Physics OR Natural Sciences AND for Level 3 students.Available to Exchange students subject to approval by Module Convenor.
Classes
- One 1-hour workshop each week for 4 weeks
- Two 1-hour lectures each week for 22 weeks
- One 1-hour computing
Assessment
- 100% Exam 1 (3-hour): Second re-assessment: If a further re-assessment is allowed by satisfying the conditions of Undergraduate Course Regulation 19, the form of the further re-assessment for this module will be 100% coursework.
Assessed by end of spring semester
Educational Aims
To provide a fundamental understanding of molecular structure and of the requirements for reactivity. To introduce modern electronic structure theory and demonstrate how it can be applied to determine properties such as molecular structure, spectroscopy and reactivity. Solids: To extend knowledge of solid-state chemistry, in particular to describe models for the electronic structure of solids and to demonstrate the relationship between structure and magnetic, electric and optical properties of solids.Interfaces and Surfaces: To provide an introduction to the techniques and principles of surface and interface studies.Learning Outcomes
Chemical Bonding and Reactivity
At the end of the module, a student should be able to:
1. Describe and use the information contained in a simple potential energy contour plot.
2. Indicate the origin of the normal mode separation and the reasons for its breakdown.
3. Describe the origin of the Born-Oppenheimer approximation and the reasons for its breakdown.
4. Apply spectroscopic selection rules and appreciate the role of symmetry.
5. Perform simple calculations of partition functions.
6. Outline the concepts underlying RRK and Transition State theories and how they overcome limitations in simple collision theory.
7. Discuss and make distinctions between different electronic structure methods including Hartree-Fock theory and density functional theory and appreciate the role of electron correlation. Explain the strengths and weaknesses of different electronic structure methods.
8. Perform electronic structure calculations on molecular systems to calculate molecular structure, reaction profiles and predict molecular properties.
Solids
Knowledge and Understanding: understanding of a range of models for the electronic structure of materials, knowledge of how the electronic structure of solids impacts on useful properties. Intellectual Skills: Ability to use these models to explain electrical and optical phenomena, as well as the operation of devices such as solar cells and LEDs
Interfaces and Surfaces
At the end of the module, a student should be able to:
1. Explain qualitatively and quantitatively how and why electron-based spectroscopies are surface sensitive.
2. Describe theory and experimental set-up of a range of surface sensitive techniques (AES, XPS, etc), describe the quality and type of information they provide, and do computations of relevant energies and intensities.
3. Define the elements of surface crystallography (crystals, crystal planes, surface meshes, unit nets, symmetry) and be able to draw surface structures given the bulk crystal structure and the Wood or matrix notation of the surface, and draw these structures from the notation.
4. Describe adsorption, desorption and surface reactions qualitatively and quantitatively, and be able to compute relevant quantities such as surface stay times, activation energies to desorption, orders of reaction etc.
Transferable/Key Skills: Problem-solving and written communication skills, computing/simulation methods.