Talk: Ionic and covalent states

Tomorrow, Felix will give a talk at the Computational Molecular Science Meeting in Warwick: “Understanding ionic and covalent wavefunction character without valence bond theory”.

The talk presents some new ideas on a long-standing question in computational chemistry, the connection between valence-bond theory and molecular orbital theory. In particular, the talk will be explore how two concepts from valence-bond theory, ionic and covalent wavefunction character, can be reconstructed from general quantum chemistry computations performed in the molecular orbital picture. The talk is based on the following paper in ChemPhotoChem.

You can download the slides here: