Chemistry 362 - Physical Chemistry II Spring 2013 COURSE ...

Chemistry 362 - Physical Chemistry IISpring 2013COURSE INFORMATIONInstructor: Dr. Jean M. StandardOffice:Julian Hall 222 APhone: 438-7700email:standard@ilstu.eduOffice hours: MW 12-2 PM or by appointmentTextbook: Physical Chemistry, 9th ed., P. W. Atkins and J. DePaula, WH Freeman and Co., New York, NY,2010.Course Web Site: Lecture handouts, homework solutions, old exams, and other information and materials willbe posted on the course web site, http://chemistry.illinoisstate.edu/standard/che362.Attendance Policy: It is expected that students attend all scheduled lectures. Students are responsible for thetopics covered in lecture as well as any handouts, assignments, and homework problem sets distributed duringlectures. Attendance is particularly important because the vast majority of exam questions will be based oninformation related to lecture topics, assignments, and homework problems.Disability Accommodations:Any student needing to arrange a reasonable accommodation for a documented disability should contact DisabilityConcerns at 350 Fell Hall, 309-438-5853, www.disabilityconcerns.ilstu.edu .Exams: Three hour exams worth 100 points plus a final exam worth 150 points will be administered during thesemester. The final exam will include 75 points of cumulative material and 75 points of material covered during thelast part of the semester.Tentative Exam Dates:Exam 1 – Friday, February 8Exam 2 – Wednesday, March 6Exam 3 – Wednesday, April 10Final Exam – To be announcedMake-up Exam Policy: Any student who fails to take an exam and does not have a valid excuse approved bythe instructor will receive a grade of 0 for that exam. A student who receives an excused absence for missing anexam must complete a make-up exam at a time to be arranged with the instructor.Projects: Three projects, worth 50 points each, will be assigned during the course of the semester. These projectswill provide a more in-depth focus on particular topics in quantum chemistry and spectroscopy. Some of theprojects will include a computer-based portion in order to familiarize you with state-of-the-art software packages forperforming quantum chemistry calculations. Information from the projects will be included on the exams.Homework: Several homework assignments will be distributed throughout the semester, at an average rate ofabout one assignment per week. Homework will not be graded; however, questions similar to the homeworkwill appear on the exams. Therefore, it is in your best interests to regularly work the homework problems.Answers to homework problems will be posted on the course web site.

2Grading: Grades will be assigned based on the following point totals:3 Projects (50 points each): 1503 Hour Exams (100 points each): 300Final Exam: 150Total Points: 600The exams and projects will be graded on a curve, which will affect the final grading scale. The tentative gradingscale is: A: 90 - 100%; B: 80 - 89%; C: 70 - 79%; D: 60 - 69%; and F: 59% and below.COURSE OUTLINEChemistry 362 deals mainly with the application of quantum mechanics to chemical problems. We will focus onunderstanding atomic and molecular structure and properties as well as the theoretical foundations of various types ofspectroscopy. Later in the semester we will discuss statistical thermodynamics, which provides the link between themicroscopic world and the macroscopic world. These topics are covered in Chapters 7-10 and 12-16 of the textbook.So why study quantum mechanics? Dirac put it rather well back in 1929:"... in the consideration of atomic and molecular structure and ordinary chemical reactions it is,indeed, sufficiently accurate if one neglects the relative variation of mass with velocity andassumes only Coulomb forces between various electrons and atomic nuclei. The underlyingphysical laws necessary for the mathematical theory of a large part of physics and the whole ofchemistry are thus completely known, and the difficulty is only that the exact application of theselaws leads to equations much too complicated to be soluble. It therefore becomes desirable thatapproximate practical methods of applying quantum mechanics should be developed, which canlead to an explanation of the main features of complex atomic systems without too muchcomputation."P. A. M. Dirac, Proc. Roy. Soc. A 123, 714 (1929).TopicAtkinsI. Beginnings of the Quantum TheoryA. Origins of Quantum Theory 7.1, 7.2B. Quantization 7.1C. Wave-Particle Duality 7.2II. Quantum MechanicsA. Schrödinger Equation 7.3B. Operators 7.5C. Eigenvalue Equations 7.5D. Wavefunctions 7.4E. Probability, Born Interpretation 7.4F. Measurement, Expectation Values 7.5

3TopicAtkinsIII. Quantum Mechanics ExamplesA. Free Particle 8.0B. 1D Particle in a Box 8.1C. 2D, 3D Particle in a Box, Degeneracy 8.2D. Tunneling 8.3IV. Heisenberg Uncertainty PrincipleA. Commutation Relations 7.6B. Uncertainty Principle 7.6V. Introduction to SpectroscopyA. The Electromagnetic Spectrum 13.0B. Transition Probabilities, Selection Rules 12.2C. Absorption and Emission 12.1, 12.2VI. Molecular Vibrations and RotationsA. Harmonic Oscillator Model 8.4, 8.5B. Vibrational Spectra of Diatomics 12.8-12.10C. Vibrational Spectra of Polyatomics 12.13, 12.14D. Raman Spectroscopy 12.12, 12.15E. Angular Momentum 8.6, 8.7F. Rigid Rotor Model 12.3, 12.4G. Rotational Spectra of Diatomics 12.3-12.5H. Rotational Spectra of Polyatomics 12.3-12.5I. Rotation-Vibration Spectra of Diatomics 12.11VII. AtomsA. The Hydrogen Atom and Hydrogen-like Ion 9.1, 9.2B. The Helium Atom 9.4C. Electron Spin 8.8D. Pauli Principle, Aufbau Principle 9.4E. Atomic Term Symbols 9.8-9.10F. Atomic Spectroscopy 9.3, 9.6, 9.10VIII. Diatomic MoleculesA. Born-Oppenheimer Approximation 10.0B. Hydrogen Molecule Ion 10.3C. LCAO-MO Approximation 10.4, 10.6D. The Variation Method 10.5E. Other Diatomic Molecules, Correlation Diagrams 10.4, 10.5IX. Electronic SpectroscopyA. Molecular Term Symbols of Diatomic Molecules 13.2B. Electronic Spectra of Diatomic Molecules 13.1, 13.2C. The Franck-Condon Principle 13.2D. Electronic Spectra of Polyatomic Molecules 13.3E. Fluorescence and Phosphorescence 13.4

4TopicAtkinsX. Quantum Chemistry of Polyatomic MoleculesA. Hückel Theory 10.6B. Localized Bonds, Hybridization 10.1, 10.2C. Hartree-Fock Molecular Orbital Method 9.5, 10.7D. Potential Energy Surfaces 22.7E. Computational Chemistry 10.7, 10.8XI. Statistical ThermodynamicsA. Statistical Basics, Probability 15.1B. Configurations, Boltzmann Distribution 15.1C. Partition Functions 15.2, 16.2D. Thermodynamic Information 15.3-15.6, 16.1E. Ensembles 15.5F. Equipartition Theorem 16.3G. Thermodynamic Applications 15.7, 16.3-16.5Exam Coverage:Note that these are tentative listings of the topics to be covered on each exam. In the interests of time, eitherSection X or Section XI may be omitted.Exam 1: Sections I – IIIExam 2: Sections IV – VIExam 3: Sections VII, VIIIFinal: Sections IX – XI, plus previous material for the cumulative portion