MOLECULAR OPEN-SHELL CONFIGURATION-INTERACTION CALCULATIONS USING THE DIRAC-COULOMB HAMILTONIAN - THE F6-MANIFOLD OF AN EMBEDDED EUO69- CLUSTER

被引：106

作者：

VISSER, O ^{[1
]}

VISSCHER, L ^{[1
]}

AERTS, PJC ^{[1
]}

NIEUWPOORT, WC ^{[1
]}

机构：

[1] UNIV GRONINGEN, CTR MAT SCI, 9747 AG GRONINGEN, NETHERLANDS

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 04期

关键词：

D O I：

10.1063/1.461987

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present results of all-electron molecular relativistic (Hartree-Fock-Dirac) and nonrelativistic (Hartree-Fock) calculations followed by a complete open shell configuration interaction (COSCI) calculation on an EuO6(9-) cluster in a Ba2GdNbO6 crystal. The results include the calculated energies of a number of states derived from the f6 - manifold and 5D-7F luminescence transition wavelengths. The calculations were performed using the molecular Fock-Dirac (MOLFDIR) program package developed in our laboratory. The theory and methods employed in this package are briefly described. The physical models used to analyze the Eu3+ impurity states range from a bare Eu3+ ion to an EuO6(9-) cluster embedded in a Madelung potential representing the rest of the crystal. We show that it is necessary to use the embedded cluster model to get a reasonable description of the crystal field splittings of the states arising from the f6-manifold. Our results indicate that the calculated splittings are very sensitive to the orbitals used. It is therefore essential that relativistic orbitals be used from the outset.

引用

页码：2910 / 2919

页数：10