Rhedir gan School of Natural Sciences

10.000 Credydau neu 5.000 Credyd ECTS

Semester2

Trefnydd: Dr Keith Hughes

The aims of this course are to provide a brief introduction to statistical thermodynamics, with the goal of introducing partition functions. Transition State theory will be discussed followed by a review and classification of potential energy surfaces. Students will then be introduced to advanced quantum dynamics related to time-dependent Schroedinger equation.

Techniques in Quantum Chemistry (12 hours) - Techniques in Quantum Chemistry - Introductory matrix algebra. Potential surfaces, minima and transition structures. Molecular mechanics. Hartree-Fock and density functional theories. Emphasis is on the techniques, reliability and current applications (including computer packages) of modern computational quantum chemistry in electronic structure theory. Techniques of geometry optimization. Chemical Dynamics (12 hours)

The course begins with a brief introduction to statistical thermodynamics with the goal of introducing partition functions. Transition State theory is then discussed followed by a review and classification of potential energy surfaces. The course then focusses on quantum dynamics where the time-dependent Schroedinger equation is introduced.

Course Team : Dr K Hughes

RESOURCE IMPLICATIONS ESSENTIAL READING Physical Chemistry, Atkins (OUP) Most recent editions of this as it is regularly updated. RECOMMENDED READING 1. Chemical Modeling from Atoms to Liquids, A Hinchcliffe, (John Wiley & Sons Ltd 1999) 2. Atoms in Molecules: Quantum Theory (The International Series of Monographson Chemistry No 22), Richard F. W. Bader, (OUP) 3. Reaction Dynamics, M. Brouard (Oxford Chemistry Primer 1998) 4. Chemical Kinetics and Dynamics, J.I. Steinfield, J.S. Francisco, W.L. Hase, 2nd edition, 1999

SPECIFIC RESOURCE IMPLICATIONS FOR STUDENTS It is expected that students will purchase or have ready access to the essential text books above

trothwy

Threshold (40%). Knowledge and understanding of the content covered in the course is basic; Problems of a routine nature are generally adequately solved; Computational experiments are usually carried out with reasonable success though significance and limitations of experimental data and/or observations may not be fully recognised; Transferable skills are at a basic level.

dda

Good (~60%). Knowledge base covers all essential aspects of subject matter dealt with in the programme and shows good evidence of enquiry beyond this. Conceptual understanding is good. Problems of a familiar and unfamiliar nature are solved in a logical manner; solutions are generally correct and acceptable. Computational work is carried out in a reliable and efficient manner, with a good appreciation of data analysis shown in write-ups. Performance in transferable skills is sound and shows no significant deficiencies.

rhagorol

Excellent (>70%). Knowledge base is extensive and extends well beyond the work covered in the programme. Conceptual understanding is outstanding. Problems of a familiar and unfamiliar nature are solved with efficiency and accuracy; problem-solving procedures are adjusted to the nature of the problem. Computational work are exemplary and show a through analysis and appraisal of experimental results, with appropriate suggestions for improvement. Performance in transferable skills is generally very good.

1. The student shoud be able to understand the essential ideas of the quantum mechanical (including DFT), semi empirical and molecular mechanics approach to computer modelling of molecules and extended systems.

2. The student should be able to appreciate the relative merits and feasibility of using the various approaches at different 'levels' of molecular complexity.

3. The student should be able to differentiate between accurate and erroneous models for geometric and electronic structure, excited states and molecular spectra.

4. The student should be able to understand statistical thermodynamics with a focus on partition functions.

5. The student should be able to have an understanding of Transition State Theory at the most fundamental level.

6. The student should have and understanding of introductory level quantum molecular dynamics.

Math	Enw	Disgrifiad	Pwysau
	Examination		100.00

		Oriau

• Literacy - Proficiency in reading and writing through a variety of media
• Numeracy - Proficiency in using numbers at appropriate levels of accuracy

• CC3 Skills in the practical application of theory using computational methodology and models
• CC4 The ability to recognise and analyse problems and plan strategies for their solution
• PS3 Problem-solving skills, relating to qualitative and quantitative information
• PS4 Numeracy and mathematical skills, including handling data, algebra, functions, trigonometry, calculus, vectors and complex numbers, alongside error analysis, order-of-magnitude estimations, systematic use of scientific units and different types of data presentation
• SK2 Demonstrate a systematic understanding of fundamental physicochemical principles with the ability to apply that knowledge to the solution of theoretical and practical problems
• SK3 Gain knowledge of a range of inorganic and organic materials
• SK9 Read and engage with scientific literature
• CC1 the ability to demonstrate knowledge and understanding of essential facts,concepts,principles and theories relating to theSubject areasCovered in theirProgramme
• CC2 the ability to applysuch knowledge and understanding to thesolution of qualitative and quantitativeProblems that are mostly of a familiar nature

Cydofynnol ar gyfer:

• FXX-3505: Organomet Chem & Catalysis

Gorfodol mewn cyrsiau:

• F100: BSC Chemistry year 3 (BSC/C)
• F102: Chem with Europ Exper year 4 (BSC/CEE)
• F105: BSc Chemistry with International Experience year 4 (BSC/CHIE)
• F103: BSC Chem with Ind Exper year 4 (BSC/CIE)
• F104: MChem Chemistry year 3 (MCHEM/CH)
• F106: MChem Chemistry with International Experience year 4 (MCHEM/CHIE)
• F101: MChem Chemistry with Industrial Experience year 4 (MCHEM/CIND)