CHE498 Directed Research: Research in Molecular Spectroscopy and Applied Quantum Chemistry

Flyer for course (in its earlier incarnation as an Independent Study): PDF file

Syllabus (PDF)

Project outlines:

• Project 1: Spectroscopy of I₂ and polyiodide ions.
• Project 2: Emission spectroscopy of AA flames Ð search for interferent effects of complex anions.
• Project 3: Factors influencing H-bonding in DNA base pairs.
• Project 4: Simple inorganic systems exhibiting far-from-equilibrium behavior.

Local utilities:

• WebMO login interface (password required).

A poster resulted from CHE 499 work in 2004, and was presented at the American Chemical Society Central Regional Meeting at IUPUI, Indianapolis, on June 3, 2004. Here it is.

Papers based on CHE 498 work (projects 1, 2, and 3 above, respectively) by Andrew Johnson, Robert Jones, and Camra Faulkner were presented at the Second Marian College Undergraduate Research Symposium in Chemistry.

Handy internet links:

• VR symmetry exercise at Imperial College, London
• Excellent tutorial in practical computational chemistry
• Electronic structure of atoms and molecules. (Excellent online text from Richard Bader - first of a few online texts.)
• Theoretical Chemistry (Very nice primer from Jack Simons, including full access to a PDF version of his book - highly recommended for anyone with an interest in theory.)
• CAUT Computational Chemistry Modules Index (Useful if incomplete guide to computational chemistry... look for Walsh diagrams.)
• Gasteiger Research - CORINA (Free structures! Structure generation from SMILES strings.)
• Quantum Main Page (new) (Quantum mechanics with Maple... which we have here, if you want to try these exercises out.)
• Hybridization in H₂ (Density difference plots.)
• Electronic structures of homonuclear diatomic molecules. (Nice graphics.)
• Computational Chemistry in the 1950s (Life was harder in those days... not that I'd know.)
• The Zeeman effect.
• The Fourth Quantum Number (Paper by Pauli.)
• Electron and Stern-Gerlach Page (The SG experiment is harder with electrons.)
• Right Experiment, Wrong Theory: The Stern-Gerlach Experiment: A Supplement to Experiment in Physics
• Introduction to Model Systems(Simple quantum systems.)
• Hydrogen Schrodinger Equation
• Organic Chemistry at Penn State: Quantum Primer (Penn State primer on orbitals.)
• Hückel program for Windoze.
• Hückel program for Mac.
• Character tables for chemically important point groups (Reduce representations online!)