Klaus Ruedenberg Department of Chemistry and Ames Laboratory Iowa State University Ames, IA 50011, U.S.A. Tel: 515-294-2582 Fax: 515-294-0266 ruedenberg@iastate.edu

Ozone Conical Intersection

Localized molecular orbitals in delocalized p-systems

Professional Vita
M.S., Chemistry and Mathematics, University of Fribourg, Switzerland (1944)
Ph.D., Theoretical Physics, University of Zürich, Switzerland (1950)
Research Associate, Laboratory of Molecular Structure and Spectra, Physics Department, University of Chicago (1950-1955)

Assistant and Associate Professor of Chemistry and Physics, and Chemist in the Ames Laboratory, Iowa State University (1955-62)
Professor of Chemistry, Johns Hopkins University (1962-64)
Professor of Chemistry and Physics and Senior Chemist in the Ames Laboratory, Iowa State University (1964-91)
Distinguished Professor in Sciences and Humanities, Iowa State University (1978-91)
Distinguished Professor Emeritus and Senior Associate in the Ames Laboratory, Iowa State University (1991-present)

Visiting Faculty Member: Summer School, University of Uppsala (1959); Brookhaven National Laboratory (1960); Institute for Theoretical Physics, University of Naples (1961); Summer School, Robert College, Istanbul (1964); Physical and Organic Chemistry Institutes, Swiss Federal Institute of Technology, Zürich (1966/67); Summer Institute, Tufts University, Boston (1968); Chemistry Department, Washington State University, Pullman (1970); Chemistry Department., University of California at Santa Cruz (1973); Physical Chemistry Institute, University of Bonn (1974); Chemistry Department, Monash University, and CSIRO David Rivett Laboratory, Melbourne, Australia (1982); Physical Chemistry Institute, University of Kaiserslautern, Germany (1987).

Fellow: American Physical Society, American Institute of Chemists, American Association for the Advancement of Science, Guggenheim, Fulbright
Member, International Academy of Quantum Molecular Sciences (1973)
Midwest Award, American Chemical Society (1982)
American Chemical Society Award in Theoretical Chemistry (2002)
Honorary Member, International Academy of Mathematical Chemistry (2005)
Honorary Ph.D.s: University of Basel, Switzerland (1975); University of Bielefeld, Germany (1991); University of Siegen, Germany (1994)
Editor in Chief, Theoretica Chimica Acta (1985-1996). Honorary Editor, Theoretical Chemistry Accounts (1997-present)
Past or present Associate or Advising Editor: Journal of Chemical Physics, Chemical Physics Letters, International Journal of Quantum Chemistry, Lecture Notes in Chemistry, Advances in Quantum Chemistry

Coworkers

Present

L. Bytautas, Postdoctoral Fellow, Ames Laboratory, 1999-2004; Assistant Scientist, Ames Laboratory, 2005 to date

Past

S. T. Elbert, Postdoctoral Fellow 1975-77; Assistant and Associate Scientist, Scientist, Ames Laboratory 1977-91
J. Ivanic, Postdoctoral Fellow 1994-2000; Assistant Scientist 2000-2001

Postdoctoral fellows: K. Oohata (1962-64), M. J. Feinberg (1963-65), N. J. Cressy (1964-66), R. E. Christoffersen (1965-66), E. O. Steinborn (1967-69), H. B. Kinser (1967-71), M. S. Gordon (1967-70), K. C. Tang (1971-72), X. Liu (1983-85), Lemin Li (Visiting Scientist 1985), A. Nanayakkara (1990-91), J. Q. Sun (1991-93)

Ph.D. students: R. L. Hummel (1962), R. R. Rue (1962), E. M. Layton (1962), D.G. Wilson (1962), C. Edmiston (1963), A. Wasserman (1963), K. J. Miller (1965), E. L. Mehler (1968), D. M. Silver (1968), L. S. Salmon (1971), W. I. Salmon (1971), R. C. Raffenetti (1971), W. B. England (1972), R. D. Bardo (1973), L. M. Cheung (1975), K. R. Sundberg (1975), M. M. Gilbert (1977), D. F. Feller (1978), M. W. Schmidt (1982), M. T. B. Lam (1984), P. Valtazanos (1985), S. S. Xantheas (1990), G. J. Atchity (1994)

Scientific Interests

Description of chemical bonding and reactions based on the quantum theory of molecular electronic structure, encompassing mathematical rigor, computational implementation and conceptual interpretations relating to physical and chemical intuition. Development of fundamental methods for the quantitative determination of accurate ab-initio wavefunctions and energies including electron-correlation. Development of rigorous analyses of ab-initio wavefunctions and energies in terms of interactions between atomic constituents as a basis for chemical models. Determination of potential energy surfaces governing chemical reactions and elucidation of their global and local features, in particular reactive transition regions, surface intersections and spectra. Deduction and prediction of quantitative implications regarding reaction energies, activation energies and reaction mechanisms. Investigation of specific chemical systems, in particular reactions involving molecules relevant to combustion, atmospheric chemistry and catalysis.