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Local Spin Analysis and Chemical Bonding |
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| Authors: | Eloy Ramos‐Cordoba Dr. Pedro Salvador Prof. Dr. Markus Reiher |
| Affiliation: | 1. Departament de Química and Institut de Química, Computacional i Càtalisi (IQCC), Universitat de Girona, Campus Montilivi s/n 17071 Girona (Spain);2. ETH Zürich, Laboratory of Physical Chemistry, Wolfgang‐Pauli‐Str. 10, 8093 Zürich (Switzerland) |
| Abstract: | The electronic structure of main‐group diatomic molecules is discussed in the light of local spin analysis. A deep investigation into the origin of local spins and their coupling is presented. It is shown that the presence of significant local spins in bonded molecules flags deviations from the classical bonding prototypes. For the notorious example of the C2 molecule, the local spin analysis indicates that its ground state has all ingredients to be categorized as a diradical. |
| Keywords: | ab initio calculations bond theory electronic structure local spin analysis main group elements |