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UA CHEMISTRY 713 - Computational Spectroscopy Syllabus

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Computational SpectroscopyChemistry 3150:713Purpose: A workshop style course to give hands-on experience with methods for computing molecular spectra.Instructor: David PerryKNCL 302X [email protected] and Location: Tu, Th 10:45 AM - noon, CBA 134 Text: Foresman and Frisch, Exploring Chemistry with electronic structure methods: A guide to using Gaussian. See the Gaussian web site at www.gaussian.com/allbooks.htmSupplementary text: Zare, Angular Momentum, Understanding spatial aspects of chemistry and physicsCourse Credit: Student will undertake two projects, one small and one larger, and complete a few homework assignments designed to build the skills needed for the projects.Large project 50%Small Project 25%Assignments 25%SyllabusComputational SpectroscopyChemistry 3150:713I. Introductiona. What is Spectroscopy?b. Model ChemistriesII. Ab initio methods for the computation of molecular spectraa. Use of the Gaussian and Spartan programs.- Assignment 1: Spartan and Gaussian Tutorialsb. Optimized structures and Rotational constants- Assignment 2: Optimized structuresc. Infrared and Raman Spectra- Assignment 3: Calculated vibrational spectrad. Electronic Spectra - guest lecture by Ed Lim- Assignment 4: Calculated electronic spectrae. NMR spectraf. Convergence of results and computation cost.-Assignment 5: Basis set and correlation level convergenceof ozoneg. Advanced methods for thermochemistryh. Other available ab initio software and choice of software-Introduction to multi-reference methods and MolPro- guest lecture by Trocia Clasp III. Spectroscopic Hamiltoniansa. Introduction to MatLabb. Matrix operationsc. Programming- Assignment 6: MatLab Tutoriald. Basis sets and Hamiltonian matricese. Elementary operators for the harmonic oscillatorf. Elementary operators for the asymmetric rotorg. Implementation of complex spectroscopic Hamiltonians- Assignment 7: The asymmetric rotorh. Matrix diagonalization methods: Jacobi, Householder, and Lanczosi. Symmetry and wave function diagnosticsj. Selection rulesIV. Atmospheric Spectraa. Atmospheric constituents and absorption spectrab. The HITRAN database and the Javahawks softwareReserve Reading List3150:713 Spring 2008ST: Computational SpectroscopyInstructor: David S. PerryAngular Momentum: Understanding Spatial Aspects In Chemistry And Physics / Richard N. Zare Zare, Richard NNew York: Wiley, c1988 QC793.3.A5 Z37 1988 Exploring Chemistry With Electronic Structure Methods / James B. Foresman, Æleen Frisch Foresman, James BPittsburgh, PA: Gaussian, Inc., 1996QD461 .F674 1996 Ab Initio Molecular Orbital Theory / Warren J. Hehre ... [Et Al.] POPLE, JOHN ANew York: Wiley, c1986 QD461 .A185 1986 A Guide To Molecular Mechanics and Quantum Chemical Calculations / Warren J. Hehre Hehre, Warren JIrvine, CA: Wavefunction, c2003QD462.6.D38 H447 2003 (book)QD462.6.D38 H447 2003 (CD-ROM, DISC) Additional Reading List(not on reserve*)Essentials of Computational Chemistry - Theories and Models, C. J. Cramer, Wiley 2004. Available through OhioLink – 15 libraries, or paperback from Amazon for $60.Introduction to Computational Chemistry, Frank Jensen, Wiley, 2007.UA call #: QD455.3.E4 J46 2007; also in 7 OhioLink libraries or paperback on Amazon for $64. * I will have all of these books in my office. You can read any of them


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