Determination of local spins by means of a spin-free treatment
This work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator <Ŝ 2 > corresponding to an N-electron system. Our algorithms, which are based on a spin-free formulation, predict appropriate spins for the molecular fragments (at equilibrium geometr...
Guardado en:
| Publicado: |
2011
|
|---|---|
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v7_n11_p3560_Alcoba http://hdl.handle.net/20.500.12110/paper_15499618_v7_n11_p3560_Alcoba |
| Aporte de: |
| Sumario: | This work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator <Ŝ 2 > corresponding to an N-electron system. Our algorithms, which are based on a spin-free formulation, predict appropriate spins for the molecular fragments (at equilibrium geometries and at dissociation limits) and can be applied to any spin symmetry. Numerical determinations performed in selected closed- and open-shell systems at correlated level are reported. A comparison between these results and their counterpart ones arising from other alternative approaches is analyzed in detail. © 2011 American Chemical Society. |
|---|