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Chemistry Department General Course Information CHEM243 Physical Chemistry 0.1250 EFTS Second Semester 15 Points 2015 Description The topics covered by this course are: • The science of the very small – introduction to quantum mechanics • From molecules to materials – statistical thermodynamics and statistical kinetics • Molecular mixing – classical thermodynamics and kinetics This course is presented in the second semester only. It counts 15 points towards a Bachelor of Science degree and preferably should be taken in conjunction with other 200-level chemistry courses. Timetable Lectures and Tutorials: 4 face-to-face contact hours (typically 3 lectures and 1 tutorial) will be held every week. Lecture/tutorial times and locations available via ‘MyTimetable’. Lectures will be given in the following order: Dr Sarah Masters (9 lectures, 3 tutorials) e-mail: [email protected] Phone 364 2456, Room 736 Dr Deb Crittenden (13 lectures, 4 tutorials) e-mail: [email protected] Phone 364 2875, Room 636 Prof Greg Russell (13 lectures, 4 tutorials) e-mail: [email protected] Phone 364 2458, Room 634 Course Co-ordinator Dr Deborah Crittenden, Department of Chemistry Email: [email protected] Email me if you have any queries about the course. Assessment Exam: Assignments/tutorial work: 55% 45% Examination and Formal Tests Exam: 3 hours during end-of-year exam period. Time and place will be available online closer to the date. Assignments and tutorials Each lecturer will set assignment/s and/or tutorial problems worth 15% of the total assessment for this course, amounting to a total of 45% for the course as a whole. These will normally be set in tutorials, but may also be available online. NOTE: If you do not submit an assignment for assessment you will be allotted zero marks, which will affect your final result. You should ensure that you pick up marked assignments and keep them until the end of the course as evidence that the work was completed and marked in the case that either is disputed. To guard against accidental loss, it would be prudent to keep photocopies or electronic copies of anything submitted. If you submit work electronically, please cc a copy to yourself in lieu of keeping a physical copy. Textbooks th th th P W Atkins & J de Paula, Physical Chemistry (8 , 9 or 10 edition). This text covers most of the material of this course, and should be used to supplement the lecture material prepared by each lecturer. The book also contains many helpful worked examples and tutorial problems. You will be expected to possess this book or have access to it. Copies are available on short term loan from the Engineering and Physical Sciences Library. Prerequisites CHEM 211 Goal of the Course Physical chemistry provides the basic principles for understanding and explaining the observations made in all branches of chemistry. The foundations of physical chemistry are the laws of thermodynamics and quantum mechanics. The former describes the properties of bulk matter on a macroscopic scale, while the latter concerns the behaviour of individual particles (electrons, atoms and molecules) on a very small scale. Both viewpoints are developed in this course, and integrated through the theory and application of statistical mechanics. Course Content The topics coved in this course are: Introduction to quantum mechanics: Wave-particle duality of light and matter, introduction to the Schrodinger equation, simplifications required to make the Schrodinger solvable - model systems (particle-on-a-line, harmonic oscillator, hydrogen atom, rigid rotor), applications of models to real chemical systems. Spectroscopy as a technique for interrogating quantum states of chemical systems – infrared and microwave spectroscopy.. Statistical thermodynamics and kinetics: Molecular modes of motion (electronic, vibrational, rotational, translational), the microcanonical ensemble, partition functions, the Boltzmann distribution. Statistical mechanical definition of thermodynamic quantities (entropy, enthalpy, internal energy, heat capacity). Using the Boltzmann distribution to explain intensities of spectroscopic transitions. The kinetic theory of gases, collision theory, transition state theory and molecular dynamics. Classical thermodynamics and kinetics: Reversible processes, variation of thermodynamic quantities with temperature, Ellingham diagrams. Gibbs energy, Helmholtz energy and states of matter. Phase diagrams, phase equilibria, Clapeyron and Clausius-Clapeyron equations, characteristic points, phase rule. Chemical potential, ideal solutions and Raoult’s law, Henry’s law, colligative properties, Debye-Huckel law, chemical equilibrium. Fundamental empirical concepts of chemical kinetics. Experimental methods for measuring rate, reaction mechanisms and rate equations, catalysis. Bimolecular reactions and environmental effects. Learning Outcomes By the end of this course, students should be able to: • • • • • • • • • • • • • • • • • • • • • • • • • • • • • • Define the concept of quantum numbers, give specific examples of sets of quantum numbers and indicate what they relate to Identify kinetic and potential energy terms in the Schrödinger wave equation Relate the Schrödinger wave equation to simple model systems State how particle-in-a-box theory describes translational motion Describe how harmonic oscillator theory models vibrational motion Define anharmonicity, and state its importance in describing quantum nuclear motion Interpret how the rigid rotor model describes rotational motion Work through an example of a sensible application of particle-in-a-box theory Apply the harmonic oscillator approximation to an appropriate model system Give an example of how the solutions to the Schrodinger equation involving a Morse potential can be used to interpret experimental results Give an example where and how to use the rigid rotor model Describe the different modes of motion that molecules, atoms and subatomic particles undergo Define (in a statistical mechanics context) the following terms: macrostate, microstate, configuration Construct all possible configurations obeying a given microcanonical rule, and determine their weights Use the Boltzmann distribution to determine the distribution of particles among energy levels for systems with large numbers of particles in their most probable configuration Calculate partition functions for diatomic molecules Calculate heat capacities of gases, and explain how and why the heat capacity of a gas varies with temperature Interpret and explain the intensities of transitions in electronic emission, IR, UV-Vis and microwave spectra Explain the relationship between statistical mechanics, the ideal gas equation and the kinetic theory of gases State the assumptions behind collision theory, and outline its strengths and weaknesses State the assumptions behind transition state theory, and interpret the results of transition state theory in physical terms Explain the relationship between the Arrhenius equation, the collision theory rate equation and the transition state theory rate equation, in terms of their similarities and differences and the importance of these Calculate collision theory and TST rates for di-atomic reactions Visualize simple potential energy surfaces Define and use the following: state functions, heat, work, internal energy, first law of thermodynamics, enthalpy, heat capacities, heats of formation, Hess’s law, entropy, second law of thermodynamics, Gibbs energy. Understand what is meant by: reversible change; reversible, isothermal expansion work; dS = dqrev/T; variation of entropy with volume and with temperature; variation of DrH, DrS and DrG with temperature, Ellingham diagrams. State why Gibbs energy and Helmholtz energy are defined, and give some of the useful results that follow from these definitions, including explaining why materials change state as they do as temperature is changed. Explain the thermodynamic basis of phase diagrams and phase equilibria, including the Clapeyron and Clausius-Clapeyron equations, characteristic points, and the phase rule. Know what is meant by chemical potential, and be able to apply this concept for understanding of mixing, ideal solutions, Raoult’s law, Henry’s law, and colligative properties. Understand the thermodynamic basis of chemical equilibrium, and be able to apply this to non-ideal conditions and electrochemical situations. • • • • • • Be familiar with the basic kinetics concepts of and important results for: rate law, reaction order, rate coefficient, integrated rate law, pseudo-first-order kinetics, half-life, determination of reaction order, variation of rate coefficient with temperature. Outline common experimental methods for measuring rates, in particular spectroscopy, and explain their strengths and weaknesses. Be able to derive and use results for the four common reaction mechanisms of consecutive reactions, pre-equilibrium, parallel reactions and opposing reactions. Discuss homogeneous catalysis, chain reactions and (in some detail) enzyme-catalysed reactions. Explain the following theories for bimolecular rate coefficients: collision theory, transition state theory, Smoluchowski theory for diffusion-controlled reactions. Understand how bimolecular rate coefficients are affected by viscosity, pressure, solvent polarity, dielectric permittivity, ionic strength, and reactant substituents. GENERAL INFORMATION 2015 Chemistry Department Policy on ‘Dishonest Practice’ The University has strict guidelines regarding ‘dishonest practice’ and ‘breach of instructions’ in relation to the completion and submission of examinable material. In cases where dishonest practice is involved in tests or other work submitted for credit a department may choose to not mark such work (p 52 of the 2015 University Calendar under the headings ‘Breach of Instructions and Dishonest Practice’). The Department of Chemistry upholds this policy. It considers plagiarism, collusion, copying, and ghost writing to be unacceptable and dishonest practices: • • • • Plagiarism is the presentation of any material (text, data or figures, on any medium including computer files) from any other source without clear and adequate acknowledgement of the source. Collusion is the presentation of work performed in whole, or in part, in conjunction with another person or persons, but submitted as if it has been completed by the named author alone. This interpretation is not intended to discourage students from having discussions about how to approach an assigned task and incorporating general ideas that come from those discussions into their own individual submissions, but acknowledgement is necessary. Copying is the use of material (in any medium, including computer files) produced by another person or persons with or without their knowledge and approval. Ghost writing is the use of other person(s) (with, or without payment) to prepare all or part of an item of work submitted for assessment. Additional Information Aegrotat applications: If you feel that illness, injury, bereavement or other critical circumstances has prevented you from completing an item of assessment or affected your performance, you should complete an aegrotat application form, available from the Registry or the Student Health and Counselling Service. This should be within seven days of the due date for the required work or the date of the examination. In the case of illness or injury, medical consultation should normally have taken place shortly before or within 24 hours after the due date for the required work, or the date of the test or examination. You have the right to appeal any decision made, including aegrotat decisions. For further details on aegrotat applications, please refer to http://www.canterbury.ac.nz/exams/aegrotats.shtml. Missing of tests: In rare cases a student will not be able to sit a test. In such cases, the student should consult with the course co-ordinator to arrange alternative procedures. This must be done well in advance of the set date for the test. Past tests and exams: these can be found on our website using the link below: http://www.chem.canterbury.ac.nz/for/undergraduate.shtml Submission of reports and assignments: Reports and assignments should be handed in on time. Extensions will be granted only in exceptional circumstances (such as illness or bereavement). If an extension is required, as early as possible you should request it from the lecturer concerned. Note: If you do not submit an assignment for assessment, you will be allotted zero marks, which will affect your final result. You should ensure that you pick up marked assignments and keep them until the end of the course as evidence that the work was completed and marked in the case that either is disputed. To guard against accidental loss, it would be prudent to keep photocopies or electronic copies of anything submitted. Late Work: Late work should be accompanied with a detailed explanation of why the work is late. The work will be marked and 10% of the total marks will be subtracted for each day the work is late. Days late include week-end and holidays. Note: if you know in advance that you cannot submit work by the required date, please contact your lecturer to discuss your options. Marks and Grades: The following numbers should be considered as a guide to the expected grades under normal circumstances. The Department reserves the right to adjust mark/grade conversions, if necessary. This will occur only where statistical analysis of marks indicates that the numerical distribution, and subsequently arising grades, is anomalous. Any such adjustments will not be made to the detriment of students’ grades. Grade: Minimum mark %: A+ 90 A 85 A− 80 B+ 75 B 70 B− 65 C+ 60 C 55 C50 D 40 E 0 Reconsideration of Grades: Students who are concerned that an error has occurred in marking or grade setting should, in the first instance, speak to the course coordinator (Deb Crittenden, [email protected]). If they cannot reach an agreeable solution, or have further questions about their grade in the course, students should then speak to the Director of Undergraduate Studies (Andy Pratt, room 836, tel. 364-2424, [email protected]). Students can appeal any decision made on their final grades. They can apply or reconsideration of the final grade within four weeks of the date of publication of final results according to instructions at http://www.canterbury.ac.nz/exams/results.shtml. Be aware that there are time limits for each step of the appeals process. Students with Disabilities: Students with disabilities should speak with someone at Disability Resource Service (http://www.canterbury.ac.nz/disability/, phone 364-2350 or ext. 6350, email [email protected]). Academic Advice: Dr Andy Pratt (room 836, tel. 364-2424, [email protected]) is the Director of Undergraduate Studies for Chemistry. His interest is in the academic performance and well-being of all such students. Anyone experiencing problems with their undergraduate chemistry courses or requiring guidance about their BSc in Chemistry should get in contact with Andy. Staff-Class Rep Liaison: Dr Andy Pratt (room 836, tel. 364-2424, [email protected]) is in charge of liaison with students in Chemistry courses. Your class will appoint a student representative to the liaison committee at the start of the semester. Please feel free to talk to the student rep about any problems or concerns that you might have. Andy Pratt Director of Undergraduate Studies Department of Chemistry June 2015