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...
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2011
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| 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 |
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paper:paper_15499618_v7_n11_p3560_Alcoba2023-06-08T16:21:30Z 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 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. 2011 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 |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
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. |
| title |
Determination of local spins by means of a spin-free treatment |
| spellingShingle |
Determination of local spins by means of a spin-free treatment |
| title_short |
Determination of local spins by means of a spin-free treatment |
| title_full |
Determination of local spins by means of a spin-free treatment |
| title_fullStr |
Determination of local spins by means of a spin-free treatment |
| title_full_unstemmed |
Determination of local spins by means of a spin-free treatment |
| title_sort |
determination of local spins by means of a spin-free treatment |
| publishDate |
2011 |
| url |
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 |
| _version_ |
1768545992450244608 |