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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| 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 |
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Pascal:98-0239970Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">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)</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><sZ>1 aut.</sZ></inist:fA14></affiliation></author><author><name sortKey="Whangbo, M H" sort="Whangbo, M H" uniqKey="Whangbo M" first="M.-H." last="Whangbo">M.-H. Whangbo</name></author><author><name sortKey="Dai, Dadi" sort="Dai, Dadi" uniqKey="Dai D" first="Dadi" last="Dai">Dadi Dai</name><affiliation><inist:fA14 i1="02"><s1>Department of Chemistry, Peking University, Beijing 100871, People's Republic of China</s1><sZ>3 aut.</sZ></inist:fA14></affiliation></author><author><name sortKey="Li, Lemin" sort="Li, Lemin" uniqKey="Li L" first="Lemin" last="Li">Lemin Li</name></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">98-0239970</idno><date when="1998-05-22">1998-05-22</date><idno type="stanalyst">PASCAL 98-0239970 AIP</idno><idno type="RBID">Pascal:98-0239970</idno><idno type="wicri:Area/Pascal/Corpus">001194</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">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)</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><sZ>1 aut.</sZ></inist:fA14></affiliation></author><author><name sortKey="Whangbo, M H" sort="Whangbo, M H" uniqKey="Whangbo M" first="M.-H." last="Whangbo">M.-H. Whangbo</name></author><author><name sortKey="Dai, Dadi" sort="Dai, Dadi" uniqKey="Dai D" first="Dadi" last="Dai">Dadi Dai</name><affiliation><inist:fA14 i1="02"><s1>Department of Chemistry, Peking University, Beijing 100871, People's Republic of China</s1><sZ>3 aut.</sZ></inist:fA14></affiliation></author><author><name sortKey="Li, Lemin" sort="Li, Lemin" uniqKey="Li L" first="Lemin" last="Li">Lemin Li</name></author></analytic><series><title level="j" type="main">The Journal of chemical physics</title><title level="j" type="abbreviated">J. chem. phys.</title><idno type="ISSN">0021-9606</idno><imprint><date when="1998-05-22">1998-05-22</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">The Journal of chemical physics</title><title level="j" type="abbreviated">J. chem. phys.</title><idno type="ISSN">0021-9606</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Density functional method</term><term>Dysprosium fluorides</term><term>Electronic structure</term><term>Erbium fluorides</term><term>Europium fluorides</term><term>Excited states</term><term>Gadolinium fluorides</term><term>Holmium fluorides</term><term>Ligands</term><term>Neodymium fluorides</term><term>Praseodymium fluorides</term><term>Promethium fluorides</term><term>Samarium fluorides</term><term>Terbium fluorides</term><term>Theoretical study</term><term>Thulium fluorides</term><term>Ytterbium fluorides</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>3115E</term><term>3150</term><term>Etude théorique</term><term>Ligand</term><term>Praséodyme fluorure</term><term>Néodyme fluorure</term><term>Prométhium fluorure</term><term>Samarium fluorure</term><term>Europium fluorure</term><term>Gadolinium fluorure</term><term>Terbium fluorure</term><term>Dysprosium fluorure</term><term>Holmium fluorure</term><term>Erbium fluorure</term><term>Thulium fluorure</term><term>Ytterbium fluorure</term><term>Structure électronique</term><term>Etat excité</term><term>Méthode fonctionnelle densité</term></keywords></textClass></profileDesc></teiHeader><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></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0021-9606</s0></fA01><fA02 i1="01"><s0>JCPSA6</s0></fA02><fA03 i2="1"><s0>J. chem. phys.</s0></fA03><fA05><s2>108</s2></fA05><fA06><s2>20</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>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)</s1></fA08><fA11 i1="01" i2="1"><s1>REN (J.)</s1></fA11><fA11 i1="02" i2="1"><s1>WHANGBO (M.-H.)</s1></fA11><fA11 i1="03" i2="1"><s1>DAI (Dadi)</s1></fA11><fA11 i1="04" i2="1"><s1>LI (Lemin)</s1></fA11><fA14 i1="01"><s1>Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204</s1><sZ>1 aut.</sZ></fA14><fA14 i1="02"><s1>Department of Chemistry, Peking University, Beijing 100871, People's Republic of China</s1><sZ>3 aut.</sZ></fA14><fA20><s1>8479-8484</s1></fA20><fA21><s1>1998-05-22</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>127</s2></fA43><fA44><s0>8100</s0><s1>© 1998 American Institute of Physics. All rights reserved.</s1></fA44><fA47 i1="01" i2="1"><s0>98-0239970</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i2="1"><s0>The Journal of chemical physics</s0></fA64><fA66 i1="01"><s0>USA</s0></fA66><fC01 i1="01" l="ENG"><s0>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.</s0></fC01><fC02 i1="01" i2="3"><s0>001B30A15E</s0></fC02><fC02 i1="02" i2="3"><s0>001B30A50</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>3115E</s0><s2>PAC</s2><s4>INC</s4></fC03><fC03 i1="02" i2="3" l="FRE"><s0>3150</s0><s2>PAC</s2><s4>INC</s4></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Etude théorique</s0></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Theoretical study</s0></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Ligand</s0></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Ligands</s0></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Praséodyme fluorure</s0><s2>NK</s2></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Praseodymium fluorides</s0><s2>NK</s2></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Néodyme fluorure</s0><s2>NK</s2></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Neodymium fluorides</s0><s2>NK</s2></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Prométhium fluorure</s0><s2>NK</s2></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Promethium fluorides</s0><s2>NK</s2></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Samarium fluorure</s0><s2>NK</s2></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Samarium fluorides</s0><s2>NK</s2></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Europium fluorure</s0><s2>NK</s2></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Europium fluorides</s0><s2>NK</s2></fC03><fC03 i1="10" i2="3" l="FRE"><s0>Gadolinium fluorure</s0><s2>NK</s2></fC03><fC03 i1="10" i2="3" l="ENG"><s0>Gadolinium fluorides</s0><s2>NK</s2></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Terbium fluorure</s0><s2>NK</s2></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Terbium fluorides</s0><s2>NK</s2></fC03><fC03 i1="12" i2="3" l="FRE"><s0>Dysprosium fluorure</s0><s2>NK</s2></fC03><fC03 i1="12" i2="3" l="ENG"><s0>Dysprosium fluorides</s0><s2>NK</s2></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Holmium fluorure</s0><s2>NK</s2></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Holmium fluorides</s0><s2>NK</s2></fC03><fC03 i1="14" i2="3" l="FRE"><s0>Erbium fluorure</s0><s2>NK</s2></fC03><fC03 i1="14" i2="3" l="ENG"><s0>Erbium fluorides</s0><s2>NK</s2></fC03><fC03 i1="15" i2="3" l="FRE"><s0>Thulium fluorure</s0><s2>NK</s2></fC03><fC03 i1="15" i2="3" l="ENG"><s0>Thulium fluorides</s0><s2>NK</s2></fC03><fC03 i1="16" i2="3" l="FRE"><s0>Ytterbium fluorure</s0><s2>NK</s2></fC03><fC03 i1="16" i2="3" l="ENG"><s0>Ytterbium fluorides</s0><s2>NK</s2></fC03><fC03 i1="17" i2="3" l="FRE"><s0>Structure électronique</s0></fC03><fC03 i1="17" i2="3" l="ENG"><s0>Electronic structure</s0></fC03><fC03 i1="18" i2="3" l="FRE"><s0>Etat excité</s0></fC03><fC03 i1="18" i2="3" l="ENG"><s0>Excited states</s0></fC03><fC03 i1="19" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0></fC03><fC03 i1="19" i2="3" l="ENG"><s0>Density functional method</s0></fC03><fN21><s1>153</s1></fN21><fN47 i1="01" i2="1"><s0>9809M000357</s0></fN47></pA></standard><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><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</FD><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</ED><LO>INIST-127</LO><ID>98-0239970</ID></server></inist></record>Pour manipuler ce document sous Unix (Dilib)
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