The primary focus of this presentation will be the development of a computational laboratory module that involves modeling the formation of argon hydrofluoride (HArF). In its initial form, the pedagogical goal of this exercise was to facilitate conceptual connections between how individual molecules store energy and the macroscopic energy (or enthalpy) changes that one might measure or predict with thermochemical data. In a subsequent project, students use computations to model the results from calorimetry measurements, and make comparisons across related, analogous systems and reactions. In more recent implementations of the “HArF lab”, students have been challenged characterize a noble gas compound of their own design, and the goal is to “create” a compound that is as unstable as possible, within a few key design constraints. In addition infusing of some “chemical creativity” into the project, adding this open-ended, exploratory phase of the module has offered a platform for introducing a targeted literature-searching exercise into the early part of the course. Additional p-chem lab projects, most of which follow directly from this initial noble gas module project, and most-often interface with experimental work, will also be reviewed. One of these is a semester-long project involving a combination of computations, calorimetry measurements (Delta<i>Hmix</i>), and infrared spectroscopy.<br/>

Computations in the physical chemistry laboratory: Modeling reaction energies and exploring noble gas chemistry

254th National Meeting (2017)

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