Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1625-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1625-7 | ||
| 245 | 0 | 0 | |a Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor |h [Elektronische Daten] |c [Muammar El Khatib, Oriana Brea, Edoardo Fertitta, Gian Bendazzoli, Stefano Evangelisti, Thierry Leininger, Beate Paulus] |
| 520 | 3 | |a The formalism of the spin-partitioned total position spread (SP-TPS) tensor is applied to model systems treated at ab initio level. They are hydrogen linear chains having different geometries and showing qualitatively different behaviors. Indeed, the SP-TPS behavior depends in a crucial way on the entanglement properties of the chain wave function. It is shown that the SP-TPS tensor gives a measure of the spin delocalization in the chain. This is very low in the case of isolated fixed-length dimers and maximal for chains of equally spaced atoms. The present formalism could be used to describe, for instance, the spin fluctuation associated with spintronic devices. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Hydrogen chains |2 nationallicence | |
| 690 | 7 | |a Total position spread |2 nationallicence | |
| 690 | 7 | |a Full CI |2 nationallicence | |
| 690 | 7 | |a Spintronics |2 nationallicence | |
| 690 | 7 | |a Spin fluctuation |2 nationallicence | |
| 700 | 1 | |a El Khatib |D Muammar |u Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France |4 aut | |
| 700 | 1 | |a Brea |D Oriana |u Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France |4 aut | |
| 700 | 1 | |a Fertitta |D Edoardo |u Institut für Chemie und Biochemie - Freie Universität Berlin, Takustr. 3, 14195, Berlin, Germany |4 aut | |
| 700 | 1 | |a Bendazzoli |D Gian |u Dipartimento di Chimica Industriale "Toso Montanari”, Università di Bologna, Viale Risorgimento 4, 40136, Bologna, Italy |4 aut | |
| 700 | 1 | |a Evangelisti |D Stefano |u Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France |4 aut | |
| 700 | 1 | |a Leininger |D Thierry |u Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France |4 aut | |
| 700 | 1 | |a Paulus |D Beate |u Institut für Chemie und Biochemie - Freie Universität Berlin, Takustr. 3, 14195, Berlin, Germany |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-8 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1625-7 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1625-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a El Khatib |D Muammar |u Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Brea |D Oriana |u Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Fertitta |D Edoardo |u Institut für Chemie und Biochemie - Freie Universität Berlin, Takustr. 3, 14195, Berlin, Germany |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Bendazzoli |D Gian |u Dipartimento di Chimica Industriale "Toso Montanari”, Università di Bologna, Viale Risorgimento 4, 40136, Bologna, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Evangelisti |D Stefano |u Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Leininger |D Thierry |u Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Paulus |D Beate |u Institut für Chemie und Biochemie - Freie Universität Berlin, Takustr. 3, 14195, Berlin, Germany |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-8 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | ||