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 - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2006

Ab initio study of a Bi3+ impurity in Cs2NaYCl6 and Y2O3: comparison of perturbative and variational electron correlation methods

Résumé

Ab initio study of excitation energies and oscillator strengths for absorption towards the 3P1 and 1P1 states of the Bi3+ ion has been performed for the Bi3+ ion in gas phase and as a dopant of the cubic elpasolite Cs2NaYCl6 and the yttria Y2O3 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-core
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Dates et versions

hal-00113207 , version 1 (11-11-2006)

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Florent Réal, Valérie Vallet, Jean-Pierre Flament, Joël Schamps. Ab initio study of a Bi3+ impurity in Cs2NaYCl6 and Y2O3: comparison of perturbative and variational electron correlation methods. Journal of Chemical Physics, 2006, 125, pp.174709. ⟨10.1063/1.2361293⟩. ⟨hal-00113207⟩
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