David Feller Adjunct Professor of Chemistry Contact Information 1403 Rimrock Ave. Richland, WA 99352 (509) 627-1568 Research Interests My research interests are focused on the development and application of high-accuracy electronic structure techniques in the areas of computational thermochemistry and spectroscopy, as well as the characterization of cation/ligand complexes. The goal is to be able to predict most experimental observables with as much accuracy as is required to solve chemically significant problems.

Representative Publications

The CCSD(T) complete basis set limit for Ne revisited, E. C. Barnes, G. A. Petersson, D. Feller and K. A. Peterson (in preparation).

A survey of the factors contributing to accurate theoretical predictions of atomization energies and molecular structures, D. Feller, K. A. Peterson and D. A. Dixon, J. Chem. Phys. (submitted).

Ab Initio Structures for 90°-Twisted s-trans-1,3-Butadiene and Cyclooctatetraene: the Naked sp²-sp² Bond, D. Feller, N. C. Craig and A. R. Matlin, J. Phys. Chem. A 112, 2131 (2008).

"Metal Ion Binding: An Electronic Structure Study of M⁺(dimethyl ether)_n, M = Cu, Ag and Au, and (n = 1 – 4) Complexes,” D. Feller and D.A. Dixon, J. Phys. Chem. A 106, 5136 (2002).

"Coupled Cluster Theory Determination of the Heats of Formation of Combustion-related compounds: CO, HCO, CO₂, HCO₂, HOCO, HC(O)OH and HC(O)OOH,” D. Feller, D. A. Dixon and J.S. Francisco, J. Phys. Chem. A 107, 1604 (2003).

"Performance of Coupled Cluster Theory in Thermochemical Calculations of Small Halogenated Compounds," D. Feller, K. A. Peterson, W. A. de Jong and D. A. Dixon, J. Chem. Phys. 118, 3510 (2003).

"Molecular Structure, Vibrational Frequencies, and Energetics of the HCO, HOCO, and HCO₂ Anions”, D. A. Dixon, D. Feller and J.S. Francisco, J. Phys. Chem. A 107, 186 (2003).

"Accurate Ab Initio Study of the Energetics of Phosphorus Nitride: Heat of Formation, Ionization Potential, and Electron Affinity”, A. E. Kemeny, J. S. Francisco, D. A. Dixon and D. Feller, J. Chem. Phys. 118, 8290 (2003).

"Collision-Induced Dissociation and Theoretical Studies of Ag⁺(methanol)_n , n = 1 – 4," H. Koizumi, M. Larsen, P. B. Armentrout and D. Feller, J. Phys. Chem. A 107, 2829 (2003).

"The Gas and Solution Phase Acidities of HNO, HOONO, HONO, and HONO₂," D.A. Dixon, D. Feller, C-G. Zhan and J.S. Francisco, Int. J. Mass Spectrom. 227, 421 (2003).

"Coupled Cluster Theory and Multi-reference Configuration Interaction Study of FO, F₂O, FO₂ and FOOF," D. Feller and D. A. Dixon, J. Phys. Chem. A 107, 9641(2003).

"A Nonparameterized Ab Initio Determination of the Heat of Formation of Hydroxylamine, NH₂OH”, D. Feller and D. A. Dixon, J. Phys. Chem. A 107, 10419 (2003).

"Heats of Formation of N₃, N₃^-, N₅⁺, and N₅^- from Ab Initio Molecular Orbital Theory," D. A. Dixon, D. Feller and K. O. Christe, W. W. Wilson, A. Vij, V. Vij, H. D. B. Jenkins, R. Olson, and M. S. Gordon, J. Am. Chem. Soc. 126, 834 (2004).

"Sources of Error in Electronic Structure Calculations on Small Chemical Systemsm," D. Feller, K. A. Peterson and T. D. Crawford, J. Chem. Phys. 124, 054107 (2006).

"Comment on 'Pople versus Dunning basis-sets for group IA metal hydrides and some other second row hydrides: The case against a De Facto standard' by R. A. Klein and M. A. Zottola [Chem. Phys. Lett. 419 (2006) 254-258]", D. Feller, and K. A. Peterson, Chem. Phys. Lett. 430, 459 (2006).

"Probing the limits of accuracy in electronic structure calculations: Is theory capable of results uniformly better than 'chemical accuracy'?", D. Feller and K. A. Peterson, J. Chem. Phys. 126, 114105 (2007).

"Vibrational Spectroscopy of 1,1-Difluorocyclopropane (DFCP)-d⁰, -d² and -d⁴; the Equilibrium Structure of DFCP", N. C. Craig, D. Feller, P. Groner, H. Y. Hsin, D. C. McKean and D. J. Nemchick, J. Phys. Chem. A. 111, 2498 (2007).

"Ab Initio Structures for 90°-Twisted s-trans-1,3-Butadiene and Cyclooctatetraene: the Naked sp²-sp² Bond", D. Feller, N. C. Craig and A. R. Matlin, J. Phys. Chem. A (in press).

"A survey of the factors contributing to accurate theoretical predictions of atomization energies and molecular structures", D. Feller and K. A. Peterson (in preparation).

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