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Thom Dunning




The research in my group is focused on (i) the development of techniques for the accurate solution of the electronic Schrdinger equation, and (ii) the use of state-of-the-art computational approaches to understand and predict the structure, energetics and reactivity of molecules.

Recent computational research has focused on the development of basis sets for calculations that include electron correlation. Correlation consistent basis sets, which systematically approach the complete basis set limit, have been developed for the main group atoms, B-Kr, plus hydrogen and helium. With these sets it is possible to dramatically reduce the error in the solution of the electronic Schrdinger equation. In fact, the dependence of many properties on basis set is so regular that it is often possible to extrapolate the results to the complete basis set limit. Atoms of current interest include the alkali and alkaline earth atoms as well as the first row transition metal atoms.

Recent chemical studies have focused on the structure, energetics, and reactivity of molecules. 


Theoretical and computational chemistry, physical chemistry 


Structure and bond energies of chemically-bound molecules, e.g., AH, A2 , and AB, where A and B are first (B-F) and second (Al-Cl) row atoms; HCO; CHn and C2Hn; HSO, SO and SO2.

Structure and binding energies of hydrogen-bonded clusters, e.g., (HF)2 , (H2O)n, and MX(H2O)n, where M is an alkali atom (Li, Na) and X is a halogen atom (F, Cl).
Structure and binding energies of weakly bound molecular complexes, e.g., Rg2 and Rg-HX where Rg is a rare gas atom (He, Ne, Ar) and X is a halogen atom (F, Cl) and N2-HF.

Energetics of reactions important in fundamental chemistry, e.g., F + H2 and Cl + HCl and in environmental chemistry, e.g., OH- + CHnCl(4-n).

Electron affinities of molecules, e.g., CH, OH, C2 , O2 , CN, HCO, and NO, and proton affinities of molecules, e.g., H2O and NH3.

Potential energy curves for the low-lying electronic states of transition metal species, e.g., VC, CrC and TiCH.