Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines
The second-order nonlinear optical responses of a series of recently designed dipolar merocyanines are investigated using the 2006 Minnesota family of hybrid exchange-correlation functionals (XCFs), as well as the LC-BLYP, ωB97XD and CAM-B3LYP long-range (LR) corrected XCFs. The performance of these...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2020-08, Vol.22 (29), p.16579-16594 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Lescos, Laurie Sitkiewicz, Sebastian P Beaujean, Pierre Blanchard-Desce, Mireille Champagne, Benoît Matito, Eduard Castet, Frédéric |
| description | The second-order nonlinear optical responses of a series of recently designed dipolar merocyanines are investigated using the 2006 Minnesota family of hybrid exchange-correlation functionals (XCFs), as well as the LC-BLYP, ωB97XD and CAM-B3LYP long-range (LR) corrected XCFs. The performance of these different levels of approximation is discussed in regard to reference second-order Møller-Plesset calculations and experimental data obtained from Hyper-Rayleigh Scattering (HRS) measurements. Particular focus is given to the influence of the amount of exact Hartree-Fock exchange included in the XCF on the magnitude of the static HRS responses, as well as to the impact of tuning the range-separation parameter in LR-XCFs, according to a system-specific nonempirical procedure. Frequency dispersion effects are also investigated, as well as their crucial role in the comparison between theoretical and experimental data.
Evolution of the static HRS hyperpolarizability of a tricyanopropylidene-based merocyanine dye with the length of the polyenic bridge, as calculated using various
ab initio
and DFT approximations. |
| doi_str_mv | 10.1039/d0cp02992k |
| format | Article |
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Evolution of the static HRS hyperpolarizability of a tricyanopropylidene-based merocyanine dye with the length of the polyenic bridge, as calculated using various
ab initio
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Evolution of the static HRS hyperpolarizability of a tricyanopropylidene-based merocyanine dye with the length of the polyenic bridge, as calculated using various
ab initio
and DFT approximations.</description><subject>Chemical Sciences</subject><subject>Density functional theory</subject><subject>Exchanging</subject><subject>Mathematical analysis</subject><subject>Nonlinear optics</subject><subject>Optical properties</subject><subject>Parameters</subject><subject>Rayleigh scattering</subject><subject>Separation</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp90U1rGzEQBuClJNDEzaX3gEIvSWEbfe2udTR2UpcY6kN6FrI0auSupY20G_C_jzYOLvTQ0wi9D8MwUxSfCf5GMBO3BusOUyHonw_FGeE1KwWe8pPju6k_FucpbTHGpCLsrOjXEG2IO-U1oGDR4v4R2cHr3gWv2oRyhrRq9dCq3vnfqH8ClEAHb8oQDUTkg2-dBxVR6HqXKepi6CD2DtLY0LgutDndQQx6r3y26VNxanNzuHivk-LX_d3jfFmufn7_MZ-tSs0r2peVNYY0Ciwwo4jCgomKM8rAVGJjGkYaY-sNxaTWmtuK4o3gTGvGqGVik-ukuDn0fVKt7KLbqbiXQTm5nK3k-IcZrmtKqheS7fXB5vGfB0i93LmkoW2VhzAkSTnlQkwZH-mXf-g2DHFc16imeFo1XGT19aB0DClFsMcJCJbjseQCz9dvx3rI-PKAY9JH9_eYOb_6Xy47Y9krrfadMA</recordid><startdate>20200807</startdate><enddate>20200807</enddate><creator>Lescos, Laurie</creator><creator>Sitkiewicz, Sebastian P</creator><creator>Beaujean, Pierre</creator><creator>Blanchard-Desce, Mireille</creator><creator>Champagne, Benoît</creator><creator>Matito, Eduard</creator><creator>Castet, Frédéric</creator><general>Royal Society of Chemistry</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0003-3723-3257</orcidid><orcidid>https://orcid.org/0000-0001-6895-4562</orcidid><orcidid>https://orcid.org/0000-0002-1572-9545</orcidid><orcidid>https://orcid.org/0000-0003-3678-8875</orcidid><orcidid>https://orcid.org/0000-0001-7493-5771</orcidid><orcidid>https://orcid.org/0000-0002-6622-2402</orcidid></search><sort><creationdate>20200807</creationdate><title>Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines</title><author>Lescos, Laurie ; Sitkiewicz, Sebastian P ; Beaujean, Pierre ; Blanchard-Desce, Mireille ; Champagne, Benoît ; Matito, Eduard ; Castet, Frédéric</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c452t-5fdd17aefe3da1a093954323ed59bd7317df6b2016cc4f520b943cc332f39bc33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Chemical Sciences</topic><topic>Density functional theory</topic><topic>Exchanging</topic><topic>Mathematical analysis</topic><topic>Nonlinear optics</topic><topic>Optical properties</topic><topic>Parameters</topic><topic>Rayleigh scattering</topic><topic>Separation</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lescos, Laurie</creatorcontrib><creatorcontrib>Sitkiewicz, Sebastian P</creatorcontrib><creatorcontrib>Beaujean, Pierre</creatorcontrib><creatorcontrib>Blanchard-Desce, Mireille</creatorcontrib><creatorcontrib>Champagne, Benoît</creatorcontrib><creatorcontrib>Matito, Eduard</creatorcontrib><creatorcontrib>Castet, Frédéric</creatorcontrib><collection>CrossRef</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><collection>MEDLINE - Academic</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lescos, Laurie</au><au>Sitkiewicz, Sebastian P</au><au>Beaujean, Pierre</au><au>Blanchard-Desce, Mireille</au><au>Champagne, Benoît</au><au>Matito, Eduard</au><au>Castet, Frédéric</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2020-08-07</date><risdate>2020</risdate><volume>22</volume><issue>29</issue><spage>16579</spage><epage>16594</epage><pages>16579-16594</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The second-order nonlinear optical responses of a series of recently designed dipolar merocyanines are investigated using the 2006 Minnesota family of hybrid exchange-correlation functionals (XCFs), as well as the LC-BLYP, ωB97XD and CAM-B3LYP long-range (LR) corrected XCFs. The performance of these different levels of approximation is discussed in regard to reference second-order Møller-Plesset calculations and experimental data obtained from Hyper-Rayleigh Scattering (HRS) measurements. Particular focus is given to the influence of the amount of exact Hartree-Fock exchange included in the XCF on the magnitude of the static HRS responses, as well as to the impact of tuning the range-separation parameter in LR-XCFs, according to a system-specific nonempirical procedure. Frequency dispersion effects are also investigated, as well as their crucial role in the comparison between theoretical and experimental data.
Evolution of the static HRS hyperpolarizability of a tricyanopropylidene-based merocyanine dye with the length of the polyenic bridge, as calculated using various
ab initio
and DFT approximations.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d0cp02992k</doi><tpages>16</tpages><orcidid>https://orcid.org/0000-0003-3723-3257</orcidid><orcidid>https://orcid.org/0000-0001-6895-4562</orcidid><orcidid>https://orcid.org/0000-0002-1572-9545</orcidid><orcidid>https://orcid.org/0000-0003-3678-8875</orcidid><orcidid>https://orcid.org/0000-0001-7493-5771</orcidid><orcidid>https://orcid.org/0000-0002-6622-2402</orcidid></addata></record> |
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| source | Royal Society Of Chemistry Journals; Alma/SFX Local Collection |
| subjects | Chemical Sciences Density functional theory Exchanging Mathematical analysis Nonlinear optics Optical properties Parameters Rayleigh scattering Separation |
| title | Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines |
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