Faculty Interaction

Professor Joseph Francisco

Department of Chemistry
Purdue University
Department of Chemistry Page

Brief Project Description:

Research in Professor Joseph Francisco's laboratory focuses on the basic studies of spectroscopy, kinetics and photochemistry of novel transient species in the gas phase. These species play an important role in atmospheric, biochemical and combustion processes. In particular, an understanding of the reactions involved in the atmospheric oxidation of chloroflourocarbons is crucial to gaining an understanding of how the chemistry of man-made materials is affecting the ozone levels in our atmosphere.

Both experimental and theoretical work are carried out in Professor Francisco's laboratory in a search to gain an understanding of these reactions. Experimental work involves spectroscopic determination of vibrational transitions in free radicals, and measurement of the kinetics of individual gas-phase reaction steps. Theoretical state-of-the-art molecular orbital methods are used to predict properties that can be used as a guide in this experimental work. For example the ab-initio quantum chemistry package Gaussian is used extensively in determining theoretical transition frequencies and energies associated with various photochemical reactions.

ITaP has been actively involved in assisting Professor Francisco and his group in procuring and deploying needed hardware and application software involved in performing many of the necessary theoretical calculations. Many of the calculations involved are extremely memory and disk space intensive. For example, ITaP recently constructed a cluster of HP-Itanium2 nodes and was able to build a working version of Gaussian 03 on it. At present, researchers in Professor Francisco's group and other groups at Purdue have been able to successfully complete calculations using as much as 180GB of scratch disk space on this cluster. Some of these calculations may take as long as two weeks or more to complete.

The Figure shows the optimized structure of the water dimer and the interaction between a lone pair and a sigma anti-bonding orbital that gives origin to the hydrogen bond.

      Heriberto Hernandez
      Graduate Student in The Francisco Group