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

PostDocs:
Dr. Kati Finzel

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

Students:
Riccardo Freccero

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

Former:
Dr. Viktor Bezugly (PostDoc)