General research interests are in the areas of quantum chemistry and statistical mechanics and their application to problems of chemical interest. Some specific recent research has focused on applications of electronic structure methodologies to spectroscopic areas (IR, Raman, VCD). Molecular species studied include amines [methyl, ethyl, isopropyl], phosphines [methyl, ethyl, isopropyl], group 7 oxides and sulfides [P4On (n=3, 7, 10), As4O6, Sb4O6], 1-4 dithiane and 1,4-thioxane. Specific results determined were optimized geometries, normal mode frequencies and normal mode vectors. Probing potential energy surfaces for stationary points is an interest and this area is exemplified studies of the internal rotation/inversion of the amino group in ethylamine [J. Phys. Chem. A 102, 6571-6579 (1998)], in methylamine and methylphosphine [Int. J. Quantum Chem. 198, 974-982 (2008)] and in methylarsine and methylstibine [Spectrochimica Acta Part A 73, 730-737 (2009)]. Another interest is applying electronic structure methodologies to extended structures such as the adsorption of methyl or methoxy on the Ni(110) surface [Topics in Catalysis 18, 209-223 (2002)].
