Ab initio study of a Bi<sup>3+</sup> ...
Document type :
Compte-rendu et recension critique d'ouvrage
DOI :
Title :
Ab initio study of a Bi<sup>3+</sup> impurity in Cs<sub>2</sub>NaYCl<sub>6</sub> and Y<sub>2</sub>O<sub>3</sub>: comparison of perturbative and variational electron correlation methods
Author(s) :
Réal, Florent [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Flament, Jean-Pierre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Schamps, Joël [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]

Physico-Chimie Moléculaire Théorique [PCMT]
Vallet, Valérie [Auteur]

Physico-Chimie Moléculaire Théorique [PCMT]
Flament, Jean-Pierre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Schamps, Joël [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Journal title :
The Journal of Chemical Physics
Pages :
174709
Publisher :
American Institute of Physics
Publication date :
2006-11-06
ISSN :
0021-9606
English keyword(s) :
ab initio
luminescence
spectroscopy
excited-states
correlation
relativity
luminescence
spectroscopy
excited-states
correlation
relativity
HAL domain(s) :
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Chimie/Chimie théorique et/ou physique
Chimie/Chimie théorique et/ou physique
English abstract : [en]
Ab initio study of excitation energies and oscillator strengths for absorption towards the <sup>3</sup>P<sub>1</sub> and <sup>1</sup>P<sub>1</sub> states of the Bi<sup>3+</sup> ion has been performed for the Bi<sup>3+</sup> ...
Show more >Ab initio study of excitation energies and oscillator strengths for absorption towards the <sup>3</sup>P<sub>1</sub> and <sup>1</sup>P<sub>1</sub> states of the Bi<sup>3+</sup> ion has been performed for the Bi<sup>3+</sup> ion in gas phase and as a dopant of the cubic elpasolite Cs<sub>2</sub>NaYCl<sub>6</sub> and the yttria Y<sub>2</sub>O<sub>3</sub> crystal using the ab initio embedded-cluster method. The ground and excited states were computed with a relativistic spin-orbit configuration interaction approach suited for heavy elements. Electron correlation was treated in the scalar relativistic scheme with perturbative, variational, and coupled-cluster methods. Intermediate coupling is included via an effective-Hamiltonian based spin-orbit configuration interaction approach. Small-coreShow less >
Show more >Ab initio study of excitation energies and oscillator strengths for absorption towards the <sup>3</sup>P<sub>1</sub> and <sup>1</sup>P<sub>1</sub> states of the Bi<sup>3+</sup> ion has been performed for the Bi<sup>3+</sup> ion in gas phase and as a dopant of the cubic elpasolite Cs<sub>2</sub>NaYCl<sub>6</sub> and the yttria Y<sub>2</sub>O<sub>3</sub> crystal using the ab initio embedded-cluster method. The ground and excited states were computed with a relativistic spin-orbit configuration interaction approach suited for heavy elements. Electron correlation was treated in the scalar relativistic scheme with perturbative, variational, and coupled-cluster methods. Intermediate coupling is included via an effective-Hamiltonian based spin-orbit configuration interaction approach. Small-coreShow less >
Language :
Anglais
Popular science :
Non
Comment :
10 pages
Source :