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

"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 112, 2131 (2008).

The CCSD(T) complete basis set limit for Ne revisited, E. C. Barnes, G. A. Petersson, D. Feller and K. A. Peterson, J. Chem. Phys. 129, 194115 (2008).

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. 129, 204105 (2008).

High Level Ab Initio Energies and Structures for the Rotamers of 1,3-Butadiene, D. Feller and N. C. Craig, J. Phys. Chem. A 113, 1601 (2009).

High level coupled cluster and full configuration interaction estimates of the structure, frequencies and heat of formation of water, D. Feller and K. A. Peterson, J. Chem. Phys. 131, 154306 (2009).

Heats of Formation of the H1,2OmSn (m, n = 0 – 3) Systems from Electronic Structure Calculations, D. J. Grant, D. A. Dixon, J. S. Francisco, D. Feller and K. A. Peterson, J. Phys. Chem. A. 113, 11343 (2009).

Refined theoretical estimates of the atomization energies and molecular structures of selected small oxygen fluorides, D. Feller, K. A. Peterson and D. A. Dixon, J. Phys. Chem. A. 114, 613 (2010).

Structures and Heats of Formation of Simple Alkali Metal Compounds: Hydrides, Chlorides, Fluorides, Hydroxides and Oxides for Li, Na and K, M. Vasiliu, S. Li, K. A. Peterson, D. Feller, J. L. Gole, and D. A. Dixon, J. Phys. Chem. A 114, 4272 (2010).

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons, D. Feller, K. A. Peterson and J. G. Hill (accepted).

Infrared Spectra of CF2=CHD and CF2=CD2; Scaled Quantum-Chemical Force Fields and Equilibrium Structures for 1,1-Difluoroethylene, D. C. McKean, M. M. Law, P. Groner, A. R. Conrad, M. J. Tubergen, D. Feller, M. C. Moore and N. C. Craig, J. Phys. Chem. A 114, 9309 (2010).

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds: Fluorides, Chlorides, Oxides, and Hydroxides for Be, Mg, and Ca, M. Vasiliu, S. Li, K. A. Peterson, D. Feller, J. L. Gole and D. A. Dixon, J. Phys. Chem. A 114, 9349 (2010).

An Ab Initio Coupled Cluster Determination of the Equilibrium Structures of 1,1- and 1,2-Difluoroethylene, D. Feller and N. C. Craig, (in preparation)

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