Zoom Image

Competence Group Leaders

Miroslav Kohout
Phone: +49 351 4646-4229
Fax: +49 351 4646-4002
Room: B3.4.26
Frank Wagner
Phone: +49 351 4646-4253
Fax: +49 351 4646-4002
Room: B1.4.53

Group Members

Daniel Menéndez Crespo
Phone: +49 351 4646-4223
Fax: +49 351 4646-4002
Room: B1.4.23
Alim Ormeci
Phone: +49 351 4646-2231
Fax: +49 351 4646-4002
Room: B1.2.31

Alumni

Dr. Rodolfo Faria
Dr. Olga Matthies
Dr. Alexey I. Baranov
Dr. David Bende
Dr. Carina Börrnert
Dr. Kati Finzel
Dr. Viktor Bezugly

Competence Group Chemical Bonding

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 includes several tasks/challenges:

  • Development of chemical bonding (ChemBond) indicators in position and momentum space based on 1- and 2-RDM.
  • Extraction of ChemBond information from experimentally accessible quantities, e.g., the electron density.
  • Concrete analysis of  ChemBond situations in molecules and solids. Complete characterization of  ChemBond situations 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.
  • Understanding and predicting chemical and physical properties on the basis of the ChemBond model developed.

Currently used concepts for position space analysis:

  • The QTAIM (Quantum Theory of Atoms in Molecules) partitioning of position space: 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.
  • Localizability of an electron around a certain position (electron localizability indicator, ELI): based on the pair density. 
  • Interacting Quantum Atoms (IQA) Approach: based on 2-RDM. 
 
Go to Editor View
loading content