Perrine, Trilisa M.

Wile, Bradley M.

English

Ohio Northern University: DigitalCommons@ONU

Ohio Northern UniversityDigitalCommons@ONUChemistry Faculty Scholarship Chemistry8-6-2014Water in the Computer Lab! (A ComputationalProject for Undergraduate Inorganic Chemistry)Bradley M. WileOhio Northern University, b-wile@onu.eduTrilisa M. PerrineOhio Northern University, t-perrine@onu.eduFollow this and additional works at: https://digitalcommons.onu.edu/chem_facultyPart of the Inorganic Chemistry Commons, Other Chemistry Commons, and the Scholarship ofTeaching and Learning CommonsThis Conference Proceeding is brought to you for free and open access by the Chemistry at DigitalCommons@ONU. It has been accepted for inclusionin Chemistry Faculty Scholarship by an authorized administrator of DigitalCommons@ONU. For more information, please contactdigitalcommons@onu.edu.Recommended CitationWile, B.M.; Perrine, T.M. “Water in the Computer Lab! (A Computational Project for Undergraduate Inorganic Chemistry).” 2014Biennial Conference on Chemical Education, Allendale MI, August 6, 2014.Water in the computer lab!A computational project for undergraduate inorganic chemistry students Bradley M. Wile and Trilisa M. Perrine Aug. 6th, 20141σg(1σu(2a1( 1b1( 3a1(1b2(2s( 2pz(2py(2px(4a1(HOH> sudo chemistry❚Bradley Wile - BCCE 2014, Allendale MIToday’s talk• Course structure/background • Motivation for the project • Methods used • Student results • Issues and future directionsBradley Wile - BCCE 2014, Allendale MIInorganic Chemistry 2• Chem 4721 - “Advanced inorganic” • Junior or senior students • Entirely elective • Spring semester, every second year • Same schedule/semester as computational class (Advanced Topics in Physical Chemistry)Bradley Wile - BCCE 2014, Allendale MICourse Background• Have covered point groups/symmetry • Determining symmetry of H⋯H LGOs (e.g. A vs. B)C2B• Combination of symmetry matched orbitalsBonding Anti-bondingvs.Bradley Wile - BCCE 2014, Allendale MICourse Material & TimingAtomic structure, shielding, & orbitalsMolecular symmetry Vibrational modes, LGOs/SALCs Combining LGOs & AOs to form an MO diagramReview diatomic MOs, on to NH3 & CH4, correlation diagrams…Bradley Wile - BCCE 2014, Allendale MICourse Material & TimingAtomic structure, shielding, & orbitalsMolecular symmetry Vibrational modes, LGOs/SALCs Combining LGOs & AOs to form an MO diagramReview diatomic MOs, on to NH3 & CH4, correlation diagrams…Probably makes more sense to run activity here… Bradley Wile - BCCE 2014, Allendale MIGoals• Reinforce matching of orbitals (AOs/LGOs) by symmetry • See the shape of MOs vs. qualitative sketches • Get a feel for the scale (ΔE) for a simple system • Understand the differences between a quantitative and a qualitative MO diagramBradley Wile - BCCE 2014, Allendale MIAssignmentProject 1 - WaterIn this assignment, you will use computational software to visualize the MOs for a simple inorganic compound, water. Ultimately, you will prepare an MO diagram, depicting the energy of the corresponding O AOs and H⋯H LGOs and the H2O MOs, as well as the shape of each MO. You will work in groups of two for this exercise.Day 1 - Set up and execute the calculations at an appropriate level of theory. Day 2 - Visualize the MOs, and determine the symmetry and energy for each.Day 3 - Construct your diagram for water with scaled spacing between orbitals. Submit your completed MO diagram to the course Moodle page. We will discuss the preparation of qualitative MO diagrams using an LGO approach in class, so you may wish to bring a copy of your diagram with you.Bradley Wile - BCCE 2014, Allendale MIMethods• Build and visualize using IQmol • Calculations run using Q-Chem • MP2 with 6-311++G** • One student tried basis sets STO-3G/6G, 6-31G*, and cc-pCVDZ • Energies of H2 instead of H⋯H LGOsBradley Wile - BCCE 2014, Allendale MIIdeally…• “back of the envelope” idealized MO diagram • Qualitative…Bradley Wile - BCCE 2014, Allendale MIStudent output (atypical)1σg(1σu(2a1( 1b1( 3a1(1b2(2s( 2pz(2py(2px(4a1(Student output (typical)Bradley Wile - BCCE 2014, Allendale MIIssues…Not degenerate? Energies OK?Bradley Wile - BCCE 2014, Allendale MIFuture Directions• More robust discussion of LGOs prior to exercise • Calculate using H⋯H LGOs • Alternatives to H2O (avoid problems with O atom) • NH3 - N atom has a quartet GS 😀 • LGOs less obvious 😟 • More pointed questions!EBradley Wile - BCCE 2014, Allendale MIAcknowledgements• Morgan Hammer • DOE CS Graduate Fellowship at University of Illinois Urbana-Champaign • Class of Chem 4721 - Spring 2014 • Funding for cluster from • ONU - Getty College of Arts & Sciences • You - for staying, listening, and suggestions/questions!Bradley Wile - BCCE 2014, Allendale MI

Water in the Computer Lab! (A Computational Project for Undergraduate Inorganic Chemistry)

https://digitalcommons.onu.edu/cgi/viewcontent.cgi?article=1002&amp;context=chem_faculty

Water in the Computer Lab! (A Computational Project for Undergraduate Inorganic Chemistry)

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