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Chemical Bonding

Competence Group
Chemical Bonding

Contact:  Dr. Miroslav Kohout,  Dr. Frank R. Wagner


Chemical Bonding In Physical Space

The goal is the complete chemical characterization of the electronic structure of a chemical system on the basis of the first-order (1-RDM) and second-order reduced density matrix (2-RDM) in position and momentum space.

This research involves several steps:

  • Development of chemical bonding (ChemBond) indicators in position and momentum space based on 1- and 2-RDM.
  • Concrete analysis of chemical bonding situations in molecules and solids. Complete characterization of chemical bonding on the basis of physical space ChemBond indicators.
  • Recovering and reformulating known ChemBond concepts from other conceptual frameworks, e.g., the Hilbert space of wavefunctions.
  • Refining and extending known, and establishing new ChemBond concepts on the basis of physical space ChemBond indicators.

Currently used quantities for position space analysis:

  • The QTAIM (Quantum Theory of Atoms in Molecules) atoms: based on the electron density.
  • Localization of electrons in, and delocalization between basins (localization and delocalization index) of variable type: based on the pair density.
  • Localizabilty of an electron around a certain position (  Electron Localizability Indicator): based on the pair density.  

Group members

Dr. Miroslav Kohout
Dr. Frank R. Wagner

Dr. Kati Finzel

PhD students:
David Bende
Benoit Boucher
Joao Faria
Alfonso Gallo Bueno
Olga Kremenetskaya

Riccardo Freccero

Dr. Carina Börrnert
Dr. Alexei Baranov
Dr. Alim Ormeci
Dr. Uwe Birkenheuer

Dr. Viktor Bezugly (PostDoc)


Dr. Miroslav Kohout                          Dr. Frank R. Wagner
Tel: +49 (0)351 4646-4229        +49 (0)351 4646-4253
Fax: +49 (0)351 4646-4002        +49 (0)351 4646-4002
E-Mail kohout[at]        wagner[at]  
Last modified on March 18, 2014 Print version         Top
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