 |
 |
 |
|
|
|
| HAL : in2p3-00758728, version 1 |
| DOI : 10.1021/ct300558k |
| Fiche détaillée |  Récupérer au format |
|
|
| Journal of Chemical Theory and Computation 8 (2012) 2985-2990 |
|
|
|
|
| Introducing the ELF topological analysis in the field of quasirelativistic quantum calculations |
|
|
| J. Pilme1E. Renault2T. Ayed2Gilles Montavon3N. Galland2 |
|
|
| (2012) |
|
|
|
| We present an original formulation of the electron localization function (ELF) in the field of relativistic two-component DFT calculations. Using I2 and At2 species as a test set, we show that the ELF analysis is suitable to evaluate the spin-orbit effects on the electronic structure. Beyond these examples, this approach opens up new opportunities for the bonding analysis of large molecular systems involving heavy and super-heavy elements. |
|
|
|
|
|
|
|
|
|
|
|
| 1 : | LCT - Laboratoire de chimie théorique |
|
|
| 2 : | CEISAM - Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation |
|
|
| 3 : | SUBATECH - Laboratoire SUBATECH Nantes |
|
|
|
|
|
|
|
|
|
| Thème(s) | : | Chimie/Radiochimie |
| in2p3-00758728, version 1 | |
| http://hal.in2p3.fr/in2p3-00758728 | |
| oai:hal.in2p3.fr:in2p3-00758728 | |
| Contributeur : Gilles Montavon | |
| Soumis le : Jeudi 29 Novembre 2012, 11:13:57 | |
| Dernière modification le : Jeudi 29 Novembre 2012, 14:47:16 | |
