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- Title
Local Spin Analysis and Chemical Bonding.
- Authors
Ramos‐Cordoba, Eloy; Salvador, Pedro; Reiher, Markus
- 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.
- Subjects
CHEMICAL bonds; ELECTRONIC structure; MAGNETIC coupling; MAGNETIC spin-orbit interaction; CHEMICAL reactions
- Publication
Chemistry - A European Journal, 2013, Vol 19, Issue 45, p15267
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.201300945