Computational Studies of Molecular Complexes


Computational Studies of Molecular Complexes

This group uses supercomputing resources for carrying out quantum chemical calculations on the structures and internal dynamics of weakly bound molecular complexes. Their most recent interests involve complexes of carboxylic acids such as HCOOH, with species such as HNO3, SO3, and H2SO4. The carboxylic acid - HNO3 system, for example, is an interesting case of a species formed from a strong acid and a weak acid, and provides a valuable complement to previous studies this group has carried out on nitric acid complexes with a variety of bases. Additional work involving larger carboxylic acids is planned. Moreover, ongoing work investigates the role of carboxylic acids in the formation of atmospheric sulfuric acid, and has led to the recent discovery of a new species, formic sulfuric anhydride, that may play a role in sulfate aerosol nucleation. The researchers are also actively studying complexes of pyridine and fluorinated pyridines. These systems help in understanding the competition between n-pair and pi bonding in hydrogen bonded species.

The common theme among all of these studies is that they provide fundamental information about intermolecular interactions. This information has application in the understanding of liquids and solutions and, at times, offers foundational knowledge for atmospheric science. Ab initio and DFT calculations are used in this work to 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.

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