caa a22 4500 605487804 CHVBK 20210128100452.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00214-015-1625-7 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1625-7 Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor [Elektronische Daten] [Muammar El Khatib, Oriana Brea, Edoardo Fertitta, Gian Bendazzoli, Stefano Evangelisti, Thierry Leininger, Beate Paulus] 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. Springer-Verlag Berlin Heidelberg, 2015 Hydrogen chains nationallicence Total position spread nationallicence Full CI nationallicence Spintronics nationallicence Spin fluctuation nationallicence El Khatib Muammar Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France aut Brea Oriana Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France aut Fertitta Edoardo Institut für Chemie und Biochemie - Freie Universität Berlin, Takustr. 3, 14195, Berlin, Germany aut Bendazzoli Gian Dipartimento di Chimica Industriale "Toso Montanari”, Università di Bologna, Viale Risorgimento 4, 40136, Bologna, Italy aut Evangelisti Stefano Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France aut Leininger Thierry Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France aut Paulus Beate Institut für Chemie und Biochemie - Freie Universität Berlin, Takustr. 3, 14195, Berlin, Germany aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-8 1432-881X 134:3<1 2015 134 214 https://doi.org/10.1007/s00214-015-1625-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1625-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- El Khatib Muammar Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France aut NATIONALLICENCE 700 1- Brea Oriana Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France aut NATIONALLICENCE 700 1- Fertitta Edoardo Institut für Chemie und Biochemie - Freie Universität Berlin, Takustr. 3, 14195, Berlin, Germany aut NATIONALLICENCE 700 1- Bendazzoli Gian Dipartimento di Chimica Industriale "Toso Montanari”, Università di Bologna, Viale Risorgimento 4, 40136, Bologna, Italy aut NATIONALLICENCE 700 1- Evangelisti Stefano Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France aut NATIONALLICENCE 700 1- Leininger Thierry Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062, Toulouse Cedex, France aut NATIONALLICENCE 700 1- Paulus Beate Institut für Chemie und Biochemie - Freie Universität Berlin, Takustr. 3, 14195, Berlin, Germany aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-8 1432-881X 134:3<1 2015 134 214