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Quantum Chemistry and Spectroscopy – Spring 2018

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Quantum Chemistry and Spectroscopy – Spring 2018 CHE 336 – Quantum Chemistry and Spectroscopy – Spring 2018 Instructor: Dr. Jessica Sarver Email: [email protected] Office: HSC 364 (email hours: 8 am – 10 pm) Office Hours: 10am-12pm Tuesday, 2-3pm Wednesday, 10:30-11:30am Friday, or by appointment Course Description (from Westminster undergraduate catalog) Quantum chemistry and spectroscopy is the study of the microscopic behavior of matter and its interaction with electromagnetic radiation. Topics include the formulation and application of quantum mechanical models, atomic and molecular structure, and various spectroscopic techniques. Laboratory activities demonstrate the fundamental principles of physical chemistry. Methods that will be used during the laboratory portion include: polarimetry, UV-Vis and fluorescence spectroscopies, electrochemistry, and computational/molecular modeling. Prerequisites: C- grade in CHE 117 and MTH 152 and PHY 152. Course Outcomes The chemistry major outcomes are: • Describe and explain quantum theory and the three quantum mechanical models of motion. • Describe and explain how these theories/models are applied and incorporated to applications of atomic/molecular structure and spectroscopy. • Describe and explain the principles of four major types of spectroscopy and their applications. • Describe and explain the measurable thermodynamic parameters for physical and chemical processes and equilibria. • Describe and explain how chemical kinetics can be used to investigate time-dependent processes. • Solve mathematical problems based on physical chemical principles and connect the numerical results with these principles. Textbook The text for this course is Physical Chemistry, 10th Ed. by Atkins and de Paula. Readings and problem set questions will be assigned from this text. You are strongly urged to get a copy of this textbook and complete all the assigned readings and homework. Course Evaluation /Assessment All course outcomes will be assessed through completion of assigned problem sets from the textbook, big pchem problems, laboratory, three class exams as well as a comprehensive final exam. Grade Scale (out of 100%) Point Distribution A 90-100% Problem sets 10 % B+ 87-89%, B 83-86%, B- 80-82% Big pchem problems 20 % C+ 77-79%, C 73-76%, C- 70-72% Three exams (10% each) 30 % D+ 67-69%, D 63-66%, D- 60-62% Final exam 15 % F < 60% Laboratory 25 % ACS Exam Extra credit Problem Sets Problem sets will be posted on Desire2Learn, due dates are on the course daily schedule. Problem sets will be checked for completeness (+2/+1/0). You will be responsible for checking the correctness of your own solutions using answer keys posted on D2L. All work is due at the start of class on the assigned day. Late problem sets will be penalized 10% of the total possible points for each day the assignment is late. (If an assignment is late by one minute, this counts as one day late.) You may submit a maximum of 2 problem sets after the deadline for late credit. Big Pchem Problems (BPP) Throughout the semester you will be given large, homework style problems to work on over a period of days. These problems will be graded on correctness. The same late policy applies as with the problem sets. Exams There will be three exams that will be given during the class period. Tentative dates are Wednesday, February 14th, Wednesday, March 14th, and Friday, April 27th. You will not need to memorize physical constants or large numbers of equations. If you have a have an official conflict, you must make arrangements at least one week in advance. Outline of Topics (Chapters are from Physical Chemistry, 10th Ed. by Atkins and de Paula) 1. Quantum theory (Ch. 7) 5. Rotational and vibrational spectra (Ch. 12) A. Origins of quantum mechanics, wave-particle A. General features of molecular spectroscopy: duality radiation, linewidths, techniques B. Schrodinger equations, Born interpretation B. Molecular rotation, rigid rotor C. Principles: operators, superposition, C. Rotational spectroscopy expectation values, postulates of quantum D. Vibrational spectroscopy – diatomic molecules, mechanics Raman spectroscopy E. Vibrational spectroscopy – polyatomic molecules 2. Quantum models of motion (Ch. 8) A. Translational motion, particle-in-a-box, 6. Electronic transitions (Ch. 13) tunneling A. Electronic spectra B. Vibrational motion, harmonic oscillator B. Fluorescence, phosphorescence C. Rotational motion, particle on a ring/sphere C. Lasers 3. Atomic structure and spectra (Ch. 9) 7. Magnetic resonance (Ch. 14) A. Hydrogenic atoms, atomic orbitals A. General principles of magnetic resonance B. Many-electron atoms B. NMR spectra C. Atomic spectra C. Pulsed NMR D. Electron paramagnetic resonance 4. Molecular structure (Ch. 10) A. Valence-bond theory 8. Statistical mechanics (Ch. 15) B. Molecular orbital theory A. The Boltzmann distribution C. Homonuclear diatomic molecules B. Partition functions D. Heteronuclear diatomic molecules C. Molecular energies D. Canonical ensembles E. Internal energy and entropy Laboratory Required materials • Lab handouts and schedule will be posted on D2L. Directions for labs and schedule may change as the semester progresses. Do not print out your handout until the week prior to your scheduled experiment. • A laboratory research notebook is required • Safety glasses and appropriate clothing for work in the laboratory. List of experiments Students in the class will rotate through these experiments as assigned on the schedule. • Lab A: Determination of charge-transfer complexes using UV-Vis spectroscopy • Lab B: Binary phase diagram of a solid • Lab C: Monitoring sucrose inversion by polarimetry • Lab D: Temperature of Laser-Induced Breakdown Spectroscopy (LIBS) plasmas • Lab E: Synthesis and analysis of CdSe quantum dots • Lab F: Computational chemistry • Lab G: NMR determination of keto-enol equilibrium Lab Preparation: Preparation includes, but is not limited to, reading the lab handout, completing the designated pre-lab assignment and bringing your notebook, pen, and calculator to lab. Print out a hard copy of the lab handout and bring it to lab with you. Print out appropriate pre-lab readings and supporting materials as needed. The instructor will check your notebook for completion of pre-lab assignments before you will be allowed to begin work for the week. Lab Notebooks: You will need a carbon copy notebook for lab. Prior to the start of lab each week, you are required to carefully read the lab handout and any assigned background reading. You should then prepare your notebook for lab as indicated on the lab handout. At a minimum, this will usually involve the title of the lab, a brief statement of the goal of the lab, an outline of the procedure, and answers to prelab questions. Your notebook should include a table of contents at the beginning, entries will be made for each lab performed. During the lab period, use your notebook pages for recording data. For many of the labs, detailed step-by-step instrumental instructions are provided. You do not need to copy all of this information into your notebook. However, parameters you set (wavelengths, scans, temperature, etc.) need to be recorded in your lab notebook. Your notebook needs to be neat and organized. If I can’t read something, you do not get credit for it. Please print large enough to be read easily. You must show a sample calculation for each kind of required calculation, which clearly indicates the equation used and the values of any necessary constants. Lab Reports: Each lab handout details what must be contained in the lab report you complete after you leave lab. Do NOT present your data and calculations as if the instructor has the lab handout in front of them. Your data and calculations should be a coherent presentation of your analysis so that another chemistry major/minor that has not yet taken the course could follow your report. Plots from instruments or fits to data should be referenced in your notebook and submitted with your Summary Report Sheet. You are free (and encouraged) to collaborate with one another while preparing your calculations. However, what ends up being written in your lab notebook and on the Summary Report Sheets must be an individual effort. Each lab experiment will require a typed up Summary Report Sheet that will be graded. You must use an equation editor to present equations in a clear format on your Summary Report Sheets. Where appropriate, use ChemDraw to present structures. Either print your Summary Report Sheet and submit with your notebook pages each week or submit on D2L. Each completed lab is due at the start of lab on Tuesday afternoon at 2:00 pm. Late reports will automatically lose 10% for each day late if prior extension was not approved. General grading criteria for assessment of lab reports and presentations: Each experiment will have a specific grading scale that will include evaluation of: • Pre-lab questions and lab notebook preparation (20%) • Full documentation of experimental results and lab analysis/calculations in your notebook (40%) • A typed Summary Report Sheet. A WORD document with directions for what to include on each Summary Report sheet is on D2L for each experiment (40%) Students’ level of mastery of the course outcomes will be assessed through the above course assignments. These questions will be used to assign grades to the assignments. • Did the student use appropriate lab technique/glassware/instrumentation in sample preparation/data collection? • Did the student collect an appropriate amount of the necessary data? • Did the student analyze the data and its associated errors thoroughly and appropriately? • Did the student reach the correct conclusions given the collected data? • Did the student demonstrate understanding of how the collected data reinforces the fundamental principles of physical chemistry? • Did the student submit legible, organize, and detailed laboratory notebook pages for each experiment? • Did the student report findings appropriately? • Was the report well written and free of errors? • Are relevant references to the literature included and appropriately cited? Academic Integrity Academic dishonesty will not be tolerated.
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