The laboratory component of the second-semester Physical Chemistry course at Susquehanna University incorporates a significant computational component. Four of the seven multi-week laboratory exercises are computational in nature. Students use the Gaussian program and Gaussview to calculate molecular properties and visualize concepts they are concurrently learning in lecture. Experiments include calculation of vibrational and rotational parameters based on the harmonic oscillator and rigid rotor models, respectively, visualization of bond vibrations and use of calculated spectra to assign experimentally-obtained infrared and Raman spectra, electronic spectroscopy and molecular orbital theory. Students learn the fundamentals of computational methods and basis sets, learn how to operate the program and extract results from both the visual interface and output (text) files. These exercises have helped students understand molecular properties that are difficult to obtain using experimental methods only.

Gaussian-based laboratory exercises in physical chemistry

249th National Meeting (2015)

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