Project abstract for group leopoldk

Structure and Dynamics of Molecular Complexes

This group uses supercomputing resources for carrying out quantum chemical calculations on molecular complexes. Their most recent interests involve complexes of carboxylic acids with HNO3, as well as complexes of HCCH with partially fluorinated pyridines. The carboxylic acid - HNO3 systems provide interesting examples of species formed from a strong acid and a weak acid, and are a valuable complement to previous studies these researchers have carried out on nitric acid complexes with weak and strong bases. The complexes of HCCH with fluorinated pyridines will help them understand the unusual structure of the HCCH-pyridine system, which is currently under investigation in the Leopold laboratory, both experimentally and computationally. They also plan to return to studying complexes containing alkali halides, once the currently ongoing construction of a new spectrometer is complete. For all these systems, ab initio and DFT calculations are used to narrow spectral searches, aid in the assignment of spectra, and supplement the interpretation of results. The combination of theory and experiment provide a more complete picture of the systems this group studies than can be obtained from either one alone. MSI support also provides the flexibility to address new questions as they arise. 

A bibliography of this group’s publications acknowledging MSI is attached.