Theoretical Methodologies for Calculation of Judd–Ofelt Intensity Parameters of Polyeuropium Systems
When Judd–Ofelt intensity parameters of polynuclear compounds with asymmetric centers are calculated using the current procedure, the results are inconsistent. The problem arises from the fact that the experimental intensity parameters cannot be determined for each asymmetric polyhedron, and this pr...
Gespeichert in:
| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (51), p.14095-14099 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 14099 |
|---|---|
| container_issue | 51 |
| container_start_page | 14095 |
| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 117 |
| creator | Dutra, José Diogo L Ferreira, José Wesley Rodrigues, Marcelo O Freire, Ricardo O |
| description | When Judd–Ofelt intensity parameters of polynuclear compounds with asymmetric centers are calculated using the current procedure, the results are inconsistent. The problem arises from the fact that the experimental intensity parameters cannot be determined for each asymmetric polyhedron, and this precludes the individual theoretical adjustment. In this study, we then propose three different methods for calculation of these parameters of polyeuropium systems. The first, named the centroid method, proposes the calculation considering the center of the dimeric system as the half distances between the two europium centers. The second method, called the overlapped polyhedra method, proposes the calculation considering the overlapping of both europium polyhedra, and the last one, the individual polyhedron method, proposes the use of theoretical mean values of charge factors and polarizabilities associated with each europium–ligand atom bond to calculate the intensity parameters. One symmetric polyeuropium system and one asymmetric system were assessed by using the three methods. Among the methods assessed, the one based on the overlapped polyhedra produced more consistent results for the study of both kinds of systems. |
| doi_str_mv | 10.1021/jp4098809 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1753517728</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1753517728</sourcerecordid><originalsourceid>FETCH-LOGICAL-a378t-8915105749ed9106aa5eafc91ad327a43972ba77825bd1306ed774b54ec6f21f3</originalsourceid><addsrcrecordid>eNqF0cFO3DAQBmALgQqlPfACVS6V6CHt2I5j-1itoKUCgVR6jmaTMWTlxFvbOeyNd-gb9kmaFQtcKnGaOXz6R_qHsRMOnzkI_mW1rsAaA3aPHXEloFSCq_15B2NLVUt7yN6mtAIALkX1hh2KSoKpJRwxd3tPIVLuW_TFFeX70AUf7npKhQuxWKBvJ4-5D2MRXPFj6rq_D3-uHflcXIyZxtTnTXGDEQfKFNMW3QS_oSmGdT8Nxc9NyjSkd-zAoU_0fjeP2a_zs9vF9_Ly-tvF4utliVKbXBrLFQelK0ud5VAjKkLXWo6dFBorabVYotZGqGXHJdTUaV0tVUVt7QR38pidPuauY_g9UcrN0KeWvMeRwpQarpVUXGthXqeVBa1UXW_pp0faxpBSJNesYz9g3DQcmu0HmucPzPbDLnZaDtQ9y6fKZ_BxBzDNpbuIY9unF2fAGC7ki8M2NaswxXEu7j8H_wEi4pp6</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1490755668</pqid></control><display><type>article</type><title>Theoretical Methodologies for Calculation of Judd–Ofelt Intensity Parameters of Polyeuropium Systems</title><source>MEDLINE</source><source>American Chemical Society Journals</source><creator>Dutra, José Diogo L ; Ferreira, José Wesley ; Rodrigues, Marcelo O ; Freire, Ricardo O</creator><creatorcontrib>Dutra, José Diogo L ; Ferreira, José Wesley ; Rodrigues, Marcelo O ; Freire, Ricardo O</creatorcontrib><description>When Judd–Ofelt intensity parameters of polynuclear compounds with asymmetric centers are calculated using the current procedure, the results are inconsistent. The problem arises from the fact that the experimental intensity parameters cannot be determined for each asymmetric polyhedron, and this precludes the individual theoretical adjustment. In this study, we then propose three different methods for calculation of these parameters of polyeuropium systems. The first, named the centroid method, proposes the calculation considering the center of the dimeric system as the half distances between the two europium centers. The second method, called the overlapped polyhedra method, proposes the calculation considering the overlapping of both europium polyhedra, and the last one, the individual polyhedron method, proposes the use of theoretical mean values of charge factors and polarizabilities associated with each europium–ligand atom bond to calculate the intensity parameters. One symmetric polyeuropium system and one asymmetric system were assessed by using the three methods. Among the methods assessed, the one based on the overlapped polyhedra produced more consistent results for the study of both kinds of systems.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/jp4098809</identifier><identifier>PMID: 24308630</identifier><language>eng</language><publisher>Washington, DC: American Chemical Society</publisher><subject>Asymmetry ; Atomic and molecular physics ; Bonding ; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) ; Centroids ; Coordination Complexes - chemistry ; Electronic structure of atoms, molecules and their ions: theory ; Europium ; Europium - chemistry ; Exact sciences and technology ; Ligands ; Luminescence ; Luminescent Measurements ; Mathematical analysis ; Physical chemistry ; Physics ; Polyhedra ; Polyhedrons</subject><ispartof>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (51), p.14095-14099</ispartof><rights>Copyright © 2013 American Chemical Society</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a378t-8915105749ed9106aa5eafc91ad327a43972ba77825bd1306ed774b54ec6f21f3</citedby><cites>FETCH-LOGICAL-a378t-8915105749ed9106aa5eafc91ad327a43972ba77825bd1306ed774b54ec6f21f3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/jp4098809$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/jp4098809$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,780,784,2763,27075,27923,27924,56737,56787</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=28088123$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/24308630$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Dutra, José Diogo L</creatorcontrib><creatorcontrib>Ferreira, José Wesley</creatorcontrib><creatorcontrib>Rodrigues, Marcelo O</creatorcontrib><creatorcontrib>Freire, Ricardo O</creatorcontrib><title>Theoretical Methodologies for Calculation of Judd–Ofelt Intensity Parameters of Polyeuropium Systems</title><title>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>When Judd–Ofelt intensity parameters of polynuclear compounds with asymmetric centers are calculated using the current procedure, the results are inconsistent. The problem arises from the fact that the experimental intensity parameters cannot be determined for each asymmetric polyhedron, and this precludes the individual theoretical adjustment. In this study, we then propose three different methods for calculation of these parameters of polyeuropium systems. The first, named the centroid method, proposes the calculation considering the center of the dimeric system as the half distances between the two europium centers. The second method, called the overlapped polyhedra method, proposes the calculation considering the overlapping of both europium polyhedra, and the last one, the individual polyhedron method, proposes the use of theoretical mean values of charge factors and polarizabilities associated with each europium–ligand atom bond to calculate the intensity parameters. One symmetric polyeuropium system and one asymmetric system were assessed by using the three methods. Among the methods assessed, the one based on the overlapped polyhedra produced more consistent results for the study of both kinds of systems.</description><subject>Asymmetry</subject><subject>Atomic and molecular physics</subject><subject>Bonding</subject><subject>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</subject><subject>Centroids</subject><subject>Coordination Complexes - chemistry</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Europium</subject><subject>Europium - chemistry</subject><subject>Exact sciences and technology</subject><subject>Ligands</subject><subject>Luminescence</subject><subject>Luminescent Measurements</subject><subject>Mathematical analysis</subject><subject>Physical chemistry</subject><subject>Physics</subject><subject>Polyhedra</subject><subject>Polyhedrons</subject><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqF0cFO3DAQBmALgQqlPfACVS6V6CHt2I5j-1itoKUCgVR6jmaTMWTlxFvbOeyNd-gb9kmaFQtcKnGaOXz6R_qHsRMOnzkI_mW1rsAaA3aPHXEloFSCq_15B2NLVUt7yN6mtAIALkX1hh2KSoKpJRwxd3tPIVLuW_TFFeX70AUf7npKhQuxWKBvJ4-5D2MRXPFj6rq_D3-uHflcXIyZxtTnTXGDEQfKFNMW3QS_oSmGdT8Nxc9NyjSkd-zAoU_0fjeP2a_zs9vF9_Ly-tvF4utliVKbXBrLFQelK0ud5VAjKkLXWo6dFBorabVYotZGqGXHJdTUaV0tVUVt7QR38pidPuauY_g9UcrN0KeWvMeRwpQarpVUXGthXqeVBa1UXW_pp0faxpBSJNesYz9g3DQcmu0HmucPzPbDLnZaDtQ9y6fKZ_BxBzDNpbuIY9unF2fAGC7ki8M2NaswxXEu7j8H_wEi4pp6</recordid><startdate>20131227</startdate><enddate>20131227</enddate><creator>Dutra, José Diogo L</creator><creator>Ferreira, José Wesley</creator><creator>Rodrigues, Marcelo O</creator><creator>Freire, Ricardo O</creator><general>American Chemical Society</general><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20131227</creationdate><title>Theoretical Methodologies for Calculation of Judd–Ofelt Intensity Parameters of Polyeuropium Systems</title><author>Dutra, José Diogo L ; Ferreira, José Wesley ; Rodrigues, Marcelo O ; Freire, Ricardo O</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a378t-8915105749ed9106aa5eafc91ad327a43972ba77825bd1306ed774b54ec6f21f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Asymmetry</topic><topic>Atomic and molecular physics</topic><topic>Bonding</topic><topic>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</topic><topic>Centroids</topic><topic>Coordination Complexes - chemistry</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Europium</topic><topic>Europium - chemistry</topic><topic>Exact sciences and technology</topic><topic>Ligands</topic><topic>Luminescence</topic><topic>Luminescent Measurements</topic><topic>Mathematical analysis</topic><topic>Physical chemistry</topic><topic>Physics</topic><topic>Polyhedra</topic><topic>Polyhedrons</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Dutra, José Diogo L</creatorcontrib><creatorcontrib>Ferreira, José Wesley</creatorcontrib><creatorcontrib>Rodrigues, Marcelo O</creatorcontrib><creatorcontrib>Freire, Ricardo O</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dutra, José Diogo L</au><au>Ferreira, José Wesley</au><au>Rodrigues, Marcelo O</au><au>Freire, Ricardo O</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical Methodologies for Calculation of Judd–Ofelt Intensity Parameters of Polyeuropium Systems</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2013-12-27</date><risdate>2013</risdate><volume>117</volume><issue>51</issue><spage>14095</spage><epage>14099</epage><pages>14095-14099</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>When Judd–Ofelt intensity parameters of polynuclear compounds with asymmetric centers are calculated using the current procedure, the results are inconsistent. The problem arises from the fact that the experimental intensity parameters cannot be determined for each asymmetric polyhedron, and this precludes the individual theoretical adjustment. In this study, we then propose three different methods for calculation of these parameters of polyeuropium systems. The first, named the centroid method, proposes the calculation considering the center of the dimeric system as the half distances between the two europium centers. The second method, called the overlapped polyhedra method, proposes the calculation considering the overlapping of both europium polyhedra, and the last one, the individual polyhedron method, proposes the use of theoretical mean values of charge factors and polarizabilities associated with each europium–ligand atom bond to calculate the intensity parameters. One symmetric polyeuropium system and one asymmetric system were assessed by using the three methods. Among the methods assessed, the one based on the overlapped polyhedra produced more consistent results for the study of both kinds of systems.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><pmid>24308630</pmid><doi>10.1021/jp4098809</doi><tpages>5</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1089-5639 |
| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (51), p.14095-14099 |
| issn | 1089-5639 1520-5215 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1753517728 |
| source | MEDLINE; American Chemical Society Journals |
| subjects | Asymmetry Atomic and molecular physics Bonding Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Centroids Coordination Complexes - chemistry Electronic structure of atoms, molecules and their ions: theory Europium Europium - chemistry Exact sciences and technology Ligands Luminescence Luminescent Measurements Mathematical analysis Physical chemistry Physics Polyhedra Polyhedrons |
| title | Theoretical Methodologies for Calculation of Judd–Ofelt Intensity Parameters of Polyeuropium Systems |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-10T12%3A24%3A52IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Theoretical%20Methodologies%20for%20Calculation%20of%20Judd%E2%80%93Ofelt%20Intensity%20Parameters%20of%20Polyeuropium%20Systems&rft.jtitle=The%20journal%20of%20physical%20chemistry.%20A,%20Molecules,%20spectroscopy,%20kinetics,%20environment,%20&%20general%20theory&rft.au=Dutra,%20Jose%CC%81%20Diogo%20L&rft.date=2013-12-27&rft.volume=117&rft.issue=51&rft.spage=14095&rft.epage=14099&rft.pages=14095-14099&rft.issn=1089-5639&rft.eissn=1520-5215&rft_id=info:doi/10.1021/jp4098809&rft_dat=%3Cproquest_cross%3E1753517728%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1490755668&rft_id=info:pmid/24308630&rfr_iscdi=true |