Dr. Klaus Ruedenberg

Ames Laboratory Associate and Distinguished Professor Emeritus, Iowa State University
308 Wilhelm Hall
The Ames Laboratory
Ames, IA 50011-3020
Phone 515-294-2582
Email ruedenberg@iastate.edu

Research 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

        Project Affiliations:
        Chemical Physics

        Group Website:

(Chronologically most recent on top)Education

  • Ph.D., Theoretical Physics, University of Zürich, Switzerland (1950)
  • M.S., Chemistry and Mathematics, University of Fribourg, Switzerland (1944)

(Chronologically most recent on top)Professional Appointments

  • Distinguished Professor Emeritus and Senior Associate in the Ames Laboratory, Iowa State University (1991-present)
  • Distinguished Professor in Sciences and Humanities, Iowa State University (1978-91)
  • Professor of Chemistry and Physics and Senior Chemist in the Ames Laboratory, Iowa State University (1964-91)
  • Professor of Chemistry, Johns Hopkins University (1962-64)
  • Assistant and Associate Professor of Chemistry and Physics, and Chemist in the Ames Laboratory, Iowa State University (1955-62)
  • 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).
  • Editor in Chief, Theoretica Chimica Acta (1985-96).

(Chronologically most recent on top)Honors & Awards

  • Honorary Member, International Academy of Mathematical Chemistry (2005)
  • National Award in Theoretical Chemistry, American Chemical Society (2002)
  • Honorary Editor, Theoretical Chemistry Accounts (1996 – present)
  • Honorary PhD, University of Siegen, Germany (1994)
  • Honorary PhD, University of Bielefeld, Germany (1991)
  • Fulbright Senior Scholar (1982)
  • Midwest Award, American Chemical Society (1982)
  • Fellow American Association for the Advancement of Science (1980)
  • Fellow American Institute of Chemists (1979)
  • Honorary PhD, University of Basel, Switzerland (1975)
  • Member, International Academy of Quantum Molecular Sciences (1973)
  • Guggenheim Fellow (1966/7)
  • Fellow, American Physical Society (1962)

(Chronologically most recent on top)Publications with the Ames Laboratory

Boschen J S; Theis D; Ruedenberg K; Windus T L . 2013. Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C-2. Theoretical Chemistry Accounts. 133:1425. abstract
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West A C; Schmidt M W; Gordon M S; Ruedenberg K . 2013. A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions. Journal of Chemical Physics. 139:234107. abstract
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Miliordos E; Ruedenberg K; Xantheas S S . 2013. Unusual Inorganic Biradicals: A Theoretical Analysis. Angewandte Chemie-International Edition. 52:5736-5739. abstract
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Smith Q A; Ruedenberg K; Gordon M S; Slipchenko L V . 2012. The dispersion interaction between quantum mechanics and effective fragment potential molecules. Journal of Chemical Physics. 136:244107. abstract
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Bytautas L; Matsunaga N; Scuseria G E; Ruedenberg K . 2012. Accurate Potential Energy Curve for B-2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum. Journal of Physical Chemistry A. 116:1717-1729. abstract
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Glezakou V A; Elbert S T; Xantheas S S; Ruedenberg K . 2010. Analysis of Bonding Patterns in the Valence Isoelectronic Series O-3, S-3, SO2, and OS2 in Terms of Oriented Quasi-Atomic Molecular Orbitals. Journal of Physical Chemistry A. 114:8923-8931. abstract
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Bytautas L; Ruedenberg K . 2010. The Range of Electron Correlation between Localized Molecular Orbitals. A Full Configuration Interaction Analysis for the NCCN Molecule. Journal of Physical Chemistry A. 114:8601-8612. abstract
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Bitter T; Wang S G; Ruedenberg K; Schwarz W H E . 2010. Toward a physical understanding of electron-sharing two-center bonds. II. Pseudo-potential based analysis of diatomic molecules. Theoretical Chemistry Accounts. 127:237-257. abstract
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Schmidt M W; Ivanic J; Ruedenberg K . 2010. Electronic Structure Analysis of the Ground-State Potential Energy Curve of Be-2. Journal of Physical Chemistry A. 114:8687-8696. abstract
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Bytautas L; Matsunaga N; Ruedenberg K . 2010. Accurate ab initio potential energy curve of O-2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum. Journal of Chemical Physics. 132:074307. abstract
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