Grant: Discovery Grants Program - Individual

This research program will extend the basic knowledge on several series of chemical reactions which have implications in atmospheric chemistry, in particular the problems of stratospheric ozone depletion and global warming.  The reactions can be generally categorized as decompositions of halocarbons, haloethers and haloalcohols.  In general, I will look at unimolecular decompositions involving loss of HX (X = F, Cl, or OH) and degradation via hydrogen abstraction by OH radicals.  Structures, vibrational frequencies, and energetics will be calculated using density functional theory.  The topology of the electron distribution will be examined using Atoms in Molecules theory.      Complementary to this, I will undertake testing of theoretical methods to ascertain which ones give the best results for different calculated quantities, on the various classes of reactions studied. Testing will also be done using large thermodynamic data sets for comparisons.      Fundamental questions to be answered by this research include:  Why do these reactions proceed the way they do?  Why do certain theoretical methods outperform others?