 |
 |
Publications de SUBATECH |  |
|
|
Publications de SUBATECH | |
| HAL: in2p3-00758728, version 1 |
| DOI: 10.1021/ct300558k |
| Detailed view |  Export this paper |
 |
| 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. Ayed2G. 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 |
|
|
|
|
|
|
|
|
|
| Subject(s) | : | Chemical Sciences/Radiochemistry |
| in2p3-00758728, version 1 | |
| http://hal.in2p3.fr/in2p3-00758728 | |
| oai:hal.in2p3.fr:in2p3-00758728 | |
| From: Gilles Montavon | |
| Submitted on: Thursday, 29 November 2012 11:13:57 | |
| Updated on: Thursday, 29 November 2012 14:47:16 | |
