Atoms in Valence Bond - AiVB. Synopsis and test results

The Atoms in Valence Bond (AiVB) method, a new approach in the Valence Bond, is introduced. This approach combines the ideas behind the early Atoms in Molecules (AIM) developments, e.g. by Moffit [21], to understand a molecular wave function in terms of proper atomic wave functions, with the available framework of the VBSCF [17,18] as implemented in turtle [19]. The fundamental theoretical tools, to explain the AiVB concept, are shown and the initial test results are presented.

Graphical abstractDownload high-res image (41KB)Download full-size imageResearch highlights► Combining the molecular Valence Bond wave function from a proper atomic wave functions. ► Understanding the molecular VB wave function in terms of atoms (atomic states). ► Calculating the atom contributions (atomic states') to the bonding within the molecule.