Ab initio calculations of the thermodynamics and spectroscopy of small molecular clusters

Current Projects:

• Small transition metal clusters involving Group 11 and 12 elements
• Interactions involving sulfuric acid and water: H₂SO₄(H₂O)_n, HSO₄^-(H₂O)_n, SO₄^-2(H₂O)_n
• Binding enthalpies and structures of chlorinated hydrocarbon clusters: CCl₄-CCl₄, CCl₄-H₂O, CHCl₃-CHCl₃, etc.

		The picture to the right depicts one of several stable conformers of two water molecules interacting with sulfuric acid. Each water molecule has a binding energy of about 12-13 kcal/mol as computed at the MP2/aug-cc-pVDZ+d level of theory. Notice how each water molecule is both a proton acceptor and donor.