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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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_15499618_v7_n11_p3560_Alcoba |
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todo:paper_15499618_v7_n11_p3560_Alcoba2023-10-03T16:23:23Z Determination of local spins by means of a spin-free treatment Alcoba, D.R. Torre, A. Lain, L. Bochicchio, R.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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 |
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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. |
| format |
JOUR |
| author |
Alcoba, D.R. Torre, A. Lain, L. Bochicchio, R.C. |
| spellingShingle |
Alcoba, D.R. Torre, A. Lain, L. Bochicchio, R.C. Determination of local spins by means of a spin-free treatment |
| author_facet |
Alcoba, D.R. Torre, A. Lain, L. Bochicchio, R.C. |
| author_sort |
Alcoba, D.R. |
| title |
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 |
| url |
http://hdl.handle.net/20.500.12110/paper_15499618_v7_n11_p3560_Alcoba |
| work_keys_str_mv |
AT alcobadr determinationoflocalspinsbymeansofaspinfreetreatment AT torrea determinationoflocalspinsbymeansofaspinfreetreatment AT lainl determinationoflocalspinsbymeansofaspinfreetreatment AT bochicchiorc determinationoflocalspinsbymeansofaspinfreetreatment |
| _version_ |
1807317360688758784 |