List of Computational Chemistry Experiments for Physical Chemistry
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Laboratory Type |
Descriptions of Experiments |
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General experiments |
Computational Chemistry Introduction I – Instruction in molecular model building and basic molecular simulations with Cerius2. (Offweek Exercise: Building beta-carotene) Computational Research Project – Computational chemistry research project, typically chosen to support faculty research. |
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Electronic structure-based experiments |
Computational Chemistry Introduction II – Introduction to quantum mechanical-based methods for calculating electronic structure. Optimizes the geometry of hydrogen fluoride using semi-empirical and ab initio calculations, and examines molecular orbitals. (Offweek Exercise: The Electronic Structure of Formaldehyde.) An Exploration of Methods and Basis Sets – Review of electronic structure calculations and molecular orbitals. Test the effect various ab initio methods and basis sets have on relative orbital energies for F2. (Offweek Exercise: Singlet vs. Triplet Energies for O2) Heats of Reaction – Use semi-empirical and ab initio methods to determine the change in enthalpy for a variety of gas phase reactions, including the combustion of formaldehyde (adapted from Chapter 8 in Reference 1). (ADD COMB DIRECTIONS FROM MANUAL) Transition State Searching – A search for a transition state in the rate-determining step of the halogenation of acetone. Plot the system potential energy as it progresses from reactants to products via the transition state. (GET References. Add Ea discussion.) Conjugated Dye HOMO-LUMO Energy Gaps – Build a series of conjugated dyes, considering structural degrees of freedom, and compare the HOMO-LUMO energy gaps to experimentally determined lmax's. (Offweek Exercise: Problem 19.6 from Reference 2 - similar study for a series of conjugated polyenes) Vibrational Normal Modes – Determine and analyze the normal modes of vibration for HCl, DCl. (Offweek Exercise: Normal modes & IR spectra of formaldehyde and benzene). Diatomic Potential Energy Curves – Determine the ab initio potential energy curve as a function of interatomic distance for F2 and I2 in the ground state. Compare results with experiment and literature computational chemistry results. (FINE TUNE w/ steph.) |
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Molecular mechanics-based experiments |
Introduction to Molecular Mechanics – An introduction to force fields, energy minimizations, and molecular dynamics. Thermodynamics of Liquid Argon – A molecular dynamics simulation of a box of argon atoms is used to compute the free energy surface as a function of the interatomic distance, using the radial distribution function. Binding Free Energy of Cyclodextrin-Indole – Use molecular mechanics and dynamics to compute a free energy surface as a function of indole - beta-cyclodextrin distance. Relative binding free energies of indole deriviatives are determined. |