Dr. Klaus Ruedenberg

Ames Laboratory Associate and Distinguished Professor Emeritus, Iowa State University
Address
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

2010
Bytautas L; Ruedenberg K . 2010. Accurate ab initio potential energy curve of O-2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method. Journal of Chemical Physics. 132:074109. abstract
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2009
Bytautas L; Ruedenberg K . 2009. Ab initio potential energy curve of F-2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces. Journal of Chemical Physics. 130:204101. abstract
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Ruedenberg K; Schmidt M W . 2009. Physical Understanding through Variational Reasoning: Electron Sharing and Covalent Bonding. Journal of Physical Chemistry A. 113:1954-1968. abstract
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Bytautas L; Ruedenberg K . 2009. A priori identification of configurational deadwood. Chemical Physics. 356:64-75. abstract
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2008
Ivanic J; Ruedenberg K . 2008. Intrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, H2BH2BH2, H2CO and the isomerization HNO -> NOH. Theoretical Chemistry Accounts. 120:295-305. abstract
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Ivanic J; Atchity G J; Ruedenberg K . 2008. Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals. Theoretical Chemistry Accounts. 120:281-294. abstract
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Bytautas L; Ruedenberg K . 2008. Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer. Journal of Chemical Physics. 128:214308. abstract
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2007
Bytautas L; Nagata T; Gordon M S; Ruedenberg K . 2007. Accurate ab initio potential energy curve of F-2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method. Journal of Chemical Physics. 127:164317. abstract
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Bytautas L; Matsunaga N; Nagata T; Gordon M S; Ruedenberg K . 2007. Accurate ab initio potential energy curve of F-2. III. The vibration rotation spectrum. Journal of Chemical Physics. 127:204313. abstract
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Bytautas L; Matsunaga N; Nagata T; Gordon M S; Ruedenberg K . 2007. Accurate ab initio potential energy curve of F-2. II. Core-valence correlations, relativistic contributions, and long-range interactions. Journal of Chemical Physics. 127:204301. abstract
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