Description of ligand field splitting in terms of density functional theory: Split levels of the lowest-lying subterms of the 4fn-16s2 (n=3-14) configurations in lanthanide monofluorides LnF (Ln=Pr-Yb)
Identifieur interne : 001194 ( Pascal/Corpus ); précédent : 001193; suivant : 001195Description of ligand field splitting in terms of density functional theory: Split levels of the lowest-lying subterms of the 4fn-16s2 (n=3-14) configurations in lanthanide monofluorides LnF (Ln=Pr-Yb)
Auteurs : J. Ren ; M.-H. Whangbo ; Dadi Dai ; Lemin LiSource :
- The Journal of chemical physics [ 0021-9606 ] ; 1998-05-22.
Descripteurs français
- Pascal (Inist)
- 3115E, 3150, Etude théorique, Ligand, Praséodyme fluorure, Néodyme fluorure, Prométhium fluorure, Samarium fluorure, Europium fluorure, Gadolinium fluorure, Terbium fluorure, Dysprosium fluorure, Holmium fluorure, Erbium fluorure, Thulium fluorure, Ytterbium fluorure, Structure électronique, Etat excité, Méthode fonctionnelle densité.
English descriptors
- KwdEn :
- Density functional method, Dysprosium fluorides, Electronic structure, Erbium fluorides, Europium fluorides, Excited states, Gadolinium fluorides, Holmium fluorides, Ligands, Neodymium fluorides, Praseodymium fluorides, Promethium fluorides, Samarium fluorides, Terbium fluorides, Theoretical study, Thulium fluorides, Ytterbium fluorides.
Abstract
The split levels associated with the lowest-lying subterms of the 4fn-16s2 (n=3-14) configurations of lanthanide monofluorides LnF (Ln=Pr-Yb) were calculated by employing the combined ligand field and density functional theory (CLDT) method recently proposed. The 288 calculated split levels are in excellent agreement with experiment and hence shows that the CLDT method can accurately reproduce the low-lying electronic excited states of lanthanide compounds. To quantitatively describe the low-lying electronic states of a lanthanide compound, therefore, the effective ligand potential must include the Coulomb and exchange-correlation potentials of the compound as well as the pseudopotentials of the ligands. © 1998 American Institute of Physics.
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Pour connaître la documentation sur le format Inist Standard.
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Format Inist (serveur)
NO : | PASCAL 98-0239970 AIP |
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ET : | Description of ligand field splitting in terms of density functional theory: Split levels of the lowest-lying subterms of the 4fn-16s2 (n=3-14) configurations in lanthanide monofluorides LnF (Ln=Pr-Yb) |
AU : | REN (J.); WHANGBO (M.-H.); DAI (Dadi); LI (Lemin) |
AF : | Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204 (1 aut.); Department of Chemistry, Peking University, Beijing 100871, People's Republic of China (3 aut.) |
DT : | Publication en série; Niveau analytique |
SO : | The Journal of chemical physics; ISSN 0021-9606; Coden JCPSA6; Etats-Unis; Da. 1998-05-22; Vol. 108; No. 20; Pp. 8479-8484 |
LA : | Anglais |
EA : | The split levels associated with the lowest-lying subterms of the 4fn-16s2 (n=3-14) configurations of lanthanide monofluorides LnF (Ln=Pr-Yb) were calculated by employing the combined ligand field and density functional theory (CLDT) method recently proposed. The 288 calculated split levels are in excellent agreement with experiment and hence shows that the CLDT method can accurately reproduce the low-lying electronic excited states of lanthanide compounds. To quantitatively describe the low-lying electronic states of a lanthanide compound, therefore, the effective ligand potential must include the Coulomb and exchange-correlation potentials of the compound as well as the pseudopotentials of the ligands. © 1998 American Institute of Physics. |
CC : | 001B30A15E; 001B30A50 |
FD : | 3115E; 3150; Etude théorique; Ligand; Praséodyme fluorure; Néodyme fluorure; Prométhium fluorure; Samarium fluorure; Europium fluorure; Gadolinium fluorure; Terbium fluorure; Dysprosium fluorure; Holmium fluorure; Erbium fluorure; Thulium fluorure; Ytterbium fluorure; Structure électronique; Etat excité; Méthode fonctionnelle densité |
ED : | Theoretical study; Ligands; Praseodymium fluorides; Neodymium fluorides; Promethium fluorides; Samarium fluorides; Europium fluorides; Gadolinium fluorides; Terbium fluorides; Dysprosium fluorides; Holmium fluorides; Erbium fluorides; Thulium fluorides; Ytterbium fluorides; Electronic structure; Excited states; Density functional method |
LO : | INIST-127 |
ID : | 98-0239970 |
Links to Exploration step
Pascal:98-0239970Le document en format XML
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6s<sup>2</sup>
(n=3-14) configurations in lanthanide monofluorides LnF (Ln=Pr-Yb)</title>
<author><name sortKey="Ren, J" sort="Ren, J" uniqKey="Ren J" first="J." last="Ren">J. Ren</name>
<affiliation><inist:fA14 i1="01"><s1>Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204</s1>
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<author><name sortKey="Li, Lemin" sort="Li, Lemin" uniqKey="Li L" first="Lemin" last="Li">Lemin Li</name>
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6s<sup>2</sup>
(n=3-14) configurations in lanthanide monofluorides LnF (Ln=Pr-Yb)</title>
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<front><div type="abstract" xml:lang="en">The split levels associated with the lowest-lying subterms of the 4f<sup>n-1</sup>
6s<sup>2</sup>
(n=3-14) configurations of lanthanide monofluorides LnF (Ln=Pr-Yb) were calculated by employing the combined ligand field and density functional theory (CLDT) method recently proposed. The 288 calculated split levels are in excellent agreement with experiment and hence shows that the CLDT method can accurately reproduce the low-lying electronic excited states of lanthanide compounds. To quantitatively describe the low-lying electronic states of a lanthanide compound, therefore, the effective ligand potential must include the Coulomb and exchange-correlation potentials of the compound as well as the pseudopotentials of the ligands. © 1998 American Institute of Physics.</div>
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6s<sup>2</sup>
(n=3-14) configurations of lanthanide monofluorides LnF (Ln=Pr-Yb) were calculated by employing the combined ligand field and density functional theory (CLDT) method recently proposed. The 288 calculated split levels are in excellent agreement with experiment and hence shows that the CLDT method can accurately reproduce the low-lying electronic excited states of lanthanide compounds. To quantitatively describe the low-lying electronic states of a lanthanide compound, therefore, the effective ligand potential must include the Coulomb and exchange-correlation potentials of the compound as well as the pseudopotentials of the ligands. © 1998 American Institute of Physics.</s0>
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<server><NO>PASCAL 98-0239970 AIP</NO>
<ET>Description of ligand field splitting in terms of density functional theory: Split levels of the lowest-lying subterms of the 4f<sup>n-1</sup>
6s<sup>2</sup>
(n=3-14) configurations in lanthanide monofluorides LnF (Ln=Pr-Yb)</ET>
<AU>REN (J.); WHANGBO (M.-H.); DAI (Dadi); LI (Lemin)</AU>
<AF>Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204 (1 aut.); Department of Chemistry, Peking University, Beijing 100871, People's Republic of China (3 aut.)</AF>
<DT>Publication en série; Niveau analytique</DT>
<SO>The Journal of chemical physics; ISSN 0021-9606; Coden JCPSA6; Etats-Unis; Da. 1998-05-22; Vol. 108; No. 20; Pp. 8479-8484</SO>
<LA>Anglais</LA>
<EA>The split levels associated with the lowest-lying subterms of the 4f<sup>n-1</sup>
6s<sup>2</sup>
(n=3-14) configurations of lanthanide monofluorides LnF (Ln=Pr-Yb) were calculated by employing the combined ligand field and density functional theory (CLDT) method recently proposed. The 288 calculated split levels are in excellent agreement with experiment and hence shows that the CLDT method can accurately reproduce the low-lying electronic excited states of lanthanide compounds. To quantitatively describe the low-lying electronic states of a lanthanide compound, therefore, the effective ligand potential must include the Coulomb and exchange-correlation potentials of the compound as well as the pseudopotentials of the ligands. © 1998 American Institute of Physics.</EA>
<CC>001B30A15E; 001B30A50</CC>
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