Computational Chemistry - Interpreting Molecular Wave Functions

Interpreting Molecular Wave Functions

The atoms in molecules model developed by Richard Bader was developed in order to effectively link the quantum mechanical picture of a molecule, as an electronic wavefunction, to chemically useful older models such as the theory of Lewis pairs and the valence bond model. Bader has demonstrated that these empirically useful models are connected with the topology of the quantum charge density. This method improves on the use of Mulliken population analysis.

Read more about this topic:  Computational Chemistry

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