Quantum entanglement in carbon-carbon, carbon-phosphorus and silicon-silicon bonds.

  title={Quantum entanglement in carbon-carbon, carbon-phosphorus and silicon-silicon bonds.},
  author={Matthieu Mottet and Paweł Tecmer and Katharina Boguslawski and {\"O}rs Legeza and Markus Reiher},
  journal={Physical chemistry chemical physics : PCCP},
  volume={16 19},
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be determined as an expectation value of a quantum chemical operator. We recently demonstrated [Boguslawski et al., J. Chem. Theory Comput., 2013, 9, 2959-2973] that one- and two-orbital-based entanglement measures can be applied to interpret electronic wave… 

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