Second-order hyperpolarizability and susceptibility calculations of a series of ruthenium complexes
The ab-initio quantum mechanical calculations (time-dependent Hartree-Fock (TDHF) method) of a series of ruthenium complexes have been carried out to compute electric dipole moment (μ), dispersion-free and frequency-dependent first hyperpolarizability (β) values. The one-photon absorption (OPA) char...
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| creator | Karakas, A. Dag, T. Taser, M. Fillaut, J.-L Migalska-Zalas, A. Sahraoui, B. |
| description | The ab-initio quantum mechanical calculations (time-dependent Hartree-Fock (TDHF) method) of a series of ruthenium complexes have been carried out to compute electric dipole moment (μ), dispersion-free and frequency-dependent first hyperpolarizability (β) values. The one-photon absorption (OPA) characterizations have been also theoretically investigated by means of configuration interaction (CI) method. Our calculated results on the maximum OPA wavelengths and second-order hyperpolarizabilities are in good agreement with the observed values in the literature. According to the results of the TDHF calculations, the investigated molecules exhibit non-zero β values, and they might have microscopic second-order nonlinear optical (NLO) behaviour. We also give the computational results of the frequency-dependent second-order susceptibilities (χ (2) ) for the examined compounds. The calculated results on dynamic (χ (2) ) are quite consistent with the previous experimental observations. |
| doi_str_mv | 10.1109/ICTON.2013.6602901 |
| format | Conference Proceeding |
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The one-photon absorption (OPA) characterizations have been also theoretically investigated by means of configuration interaction (CI) method. Our calculated results on the maximum OPA wavelengths and second-order hyperpolarizabilities are in good agreement with the observed values in the literature. According to the results of the TDHF calculations, the investigated molecules exhibit non-zero β values, and they might have microscopic second-order nonlinear optical (NLO) behaviour. We also give the computational results of the frequency-dependent second-order susceptibilities (χ (2) ) for the examined compounds. The calculated results on dynamic (χ (2) ) are quite consistent with the previous experimental observations.</description><identifier>ISSN: 2162-7339</identifier><identifier>EISBN: 9781479906833</identifier><identifier>EISBN: 1479906832</identifier><identifier>DOI: 10.1109/ICTON.2013.6602901</identifier><language>eng</language><publisher>IEEE</publisher><subject>Charge transfer ; Compounds ; configuration interaction ; electric dipole moment ; electro-optics Pockels effect ; first hyperpolarizability ; Geometry ; Integrated optics ; Metals ; Microscopy ; Nonlinear optics ; time-dependent Hartree-Fock</subject><ispartof>2013 15th International Conference on Transparent Optical Networks (ICTON), 2013, p.1-4</ispartof><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c224t-beef34e255e5f762a49ad426db3ce1cd1aa4afbe2359cae88b1679901b762eea3</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://ieeexplore.ieee.org/document/6602901$$EHTML$$P50$$Gieee$$H</linktohtml><link.rule.ids>309,310,780,784,789,790,2058,27925,54920</link.rule.ids><linktorsrc>$$Uhttps://ieeexplore.ieee.org/document/6602901$$EView_record_in_IEEE$$FView_record_in_$$GIEEE</linktorsrc></links><search><creatorcontrib>Karakas, A.</creatorcontrib><creatorcontrib>Dag, T.</creatorcontrib><creatorcontrib>Taser, M.</creatorcontrib><creatorcontrib>Fillaut, J.-L</creatorcontrib><creatorcontrib>Migalska-Zalas, A.</creatorcontrib><creatorcontrib>Sahraoui, B.</creatorcontrib><title>Second-order hyperpolarizability and susceptibility calculations of a series of ruthenium complexes</title><title>2013 15th International Conference on Transparent Optical Networks (ICTON)</title><addtitle>ICTON</addtitle><description>The ab-initio quantum mechanical calculations (time-dependent Hartree-Fock (TDHF) method) of a series of ruthenium complexes have been carried out to compute electric dipole moment (μ), dispersion-free and frequency-dependent first hyperpolarizability (β) values. The one-photon absorption (OPA) characterizations have been also theoretically investigated by means of configuration interaction (CI) method. Our calculated results on the maximum OPA wavelengths and second-order hyperpolarizabilities are in good agreement with the observed values in the literature. According to the results of the TDHF calculations, the investigated molecules exhibit non-zero β values, and they might have microscopic second-order nonlinear optical (NLO) behaviour. We also give the computational results of the frequency-dependent second-order susceptibilities (χ (2) ) for the examined compounds. The calculated results on dynamic (χ (2) ) are quite consistent with the previous experimental observations.</description><subject>Charge transfer</subject><subject>Compounds</subject><subject>configuration interaction</subject><subject>electric dipole moment</subject><subject>electro-optics Pockels effect</subject><subject>first hyperpolarizability</subject><subject>Geometry</subject><subject>Integrated optics</subject><subject>Metals</subject><subject>Microscopy</subject><subject>Nonlinear optics</subject><subject>time-dependent Hartree-Fock</subject><issn>2162-7339</issn><isbn>9781479906833</isbn><isbn>1479906832</isbn><fulltext>true</fulltext><rsrctype>conference_proceeding</rsrctype><creationdate>2013</creationdate><recordtype>conference_proceeding</recordtype><sourceid>6IE</sourceid><sourceid>RIE</sourceid><recordid>eNotkMlqwzAYhFVooSH1C7QXvYBdLbZsHYvpEgjNoek5_JJ-ExVvSDbUffpuPs0wfAzMEHLLWcY50_e7-nh4zQTjMlOKCc34BUl0WfG81JqpSspLshFcibSUUl-TJMYPxpgUTBZMbYh9Qzv0Lh2Cw0DPy4hhHFoI_guMb_20UOgdjXO0OE5-jSy0dm5h8kMf6dBQoBGDxz8f5umMvZ87aodubPET4w25aqCNmKy6Je9Pj8f6Jd0fnnf1wz61QuRTahAbmaMoCiyaUgnINbhcKGekRW4dB8ihMShkoS1gVRmufkdy8wMjgtySu_9ej4inMfgOwnJab5HfMupaAQ</recordid><startdate>201306</startdate><enddate>201306</enddate><creator>Karakas, A.</creator><creator>Dag, T.</creator><creator>Taser, M.</creator><creator>Fillaut, J.-L</creator><creator>Migalska-Zalas, A.</creator><creator>Sahraoui, B.</creator><general>IEEE</general><scope>6IE</scope><scope>6IL</scope><scope>CBEJK</scope><scope>RIE</scope><scope>RIL</scope></search><sort><creationdate>201306</creationdate><title>Second-order hyperpolarizability and susceptibility calculations of a series of ruthenium complexes</title><author>Karakas, A. ; Dag, T. ; Taser, M. ; Fillaut, J.-L ; Migalska-Zalas, A. ; Sahraoui, B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c224t-beef34e255e5f762a49ad426db3ce1cd1aa4afbe2359cae88b1679901b762eea3</frbrgroupid><rsrctype>conference_proceedings</rsrctype><prefilter>conference_proceedings</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Charge transfer</topic><topic>Compounds</topic><topic>configuration interaction</topic><topic>electric dipole moment</topic><topic>electro-optics Pockels effect</topic><topic>first hyperpolarizability</topic><topic>Geometry</topic><topic>Integrated optics</topic><topic>Metals</topic><topic>Microscopy</topic><topic>Nonlinear optics</topic><topic>time-dependent Hartree-Fock</topic><toplevel>online_resources</toplevel><creatorcontrib>Karakas, A.</creatorcontrib><creatorcontrib>Dag, T.</creatorcontrib><creatorcontrib>Taser, M.</creatorcontrib><creatorcontrib>Fillaut, J.-L</creatorcontrib><creatorcontrib>Migalska-Zalas, A.</creatorcontrib><creatorcontrib>Sahraoui, B.</creatorcontrib><collection>IEEE Electronic Library (IEL) Conference Proceedings</collection><collection>IEEE Proceedings Order Plan All Online (POP All Online) 1998-present by volume</collection><collection>IEEE Xplore All Conference Proceedings</collection><collection>IEEE Electronic Library (IEL)</collection><collection>IEEE Proceedings Order Plans (POP All) 1998-Present</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>Karakas, A.</au><au>Dag, T.</au><au>Taser, M.</au><au>Fillaut, J.-L</au><au>Migalska-Zalas, A.</au><au>Sahraoui, B.</au><format>book</format><genre>proceeding</genre><ristype>CONF</ristype><atitle>Second-order hyperpolarizability and susceptibility calculations of a series of ruthenium complexes</atitle><btitle>2013 15th International Conference on Transparent Optical Networks (ICTON)</btitle><stitle>ICTON</stitle><date>2013-06</date><risdate>2013</risdate><spage>1</spage><epage>4</epage><pages>1-4</pages><issn>2162-7339</issn><eisbn>9781479906833</eisbn><eisbn>1479906832</eisbn><abstract>The ab-initio quantum mechanical calculations (time-dependent Hartree-Fock (TDHF) method) of a series of ruthenium complexes have been carried out to compute electric dipole moment (μ), dispersion-free and frequency-dependent first hyperpolarizability (β) values. The one-photon absorption (OPA) characterizations have been also theoretically investigated by means of configuration interaction (CI) method. Our calculated results on the maximum OPA wavelengths and second-order hyperpolarizabilities are in good agreement with the observed values in the literature. According to the results of the TDHF calculations, the investigated molecules exhibit non-zero β values, and they might have microscopic second-order nonlinear optical (NLO) behaviour. We also give the computational results of the frequency-dependent second-order susceptibilities (χ (2) ) for the examined compounds. The calculated results on dynamic (χ (2) ) are quite consistent with the previous experimental observations.</abstract><pub>IEEE</pub><doi>10.1109/ICTON.2013.6602901</doi><tpages>4</tpages></addata></record> |
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| identifier | ISSN: 2162-7339 |
| ispartof | 2013 15th International Conference on Transparent Optical Networks (ICTON), 2013, p.1-4 |
| issn | 2162-7339 |
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| source | IEEE Electronic Library (IEL) Conference Proceedings |
| subjects | Charge transfer Compounds configuration interaction electric dipole moment electro-optics Pockels effect first hyperpolarizability Geometry Integrated optics Metals Microscopy Nonlinear optics time-dependent Hartree-Fock |
| title | Second-order hyperpolarizability and susceptibility calculations of a series of ruthenium complexes |
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