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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.
Original language | English |
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Pages (from-to) | 16579-16594 |
Number of pages | 16 |
Journal | PCCP : Physical Chemistry Chemical Physics |
Volume | 22 |
Issue number | 29 |
Early online date | 8 Jul 2020 |
DOIs | |
Publication status | Published - 7 Aug 2020 |
Funding
This work was supported by the Transnational Common Laboratory QuantumChemPhys: Theoretical Chemistry and Physics at the Quantum Scale (ANR-10-IDEX-03-02), between the Universitéde Bordeaux (UBx), Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC). This research was also funded by Spanish MINECO grant numbers PGC2018-098212-B-C21, EUIN2017-88605 and EUR2019-103825, the Basque Government/Eusko Jaurlaritza (GV/EJ) grant numbers IT1254-19, PIBA19-0004, 2019-CIEN-000092-01 and PRE-2019-2-0168. Calculations were performed on the computing facilities provided by the Mésocentre de Calcul Intensif Aquitain (MCIA) of the University of Bordeaux and of the Universitéde Pau et des Pays de l’Adour and funded by the Conseil Régional d’Aquitaine, as well as by the Consortium des Equipements de Calcul Intensif (CECI, http://www.ceci-hpc.be), in particular the Technological Platform on High-Performance Computing, financed by the FNRS-FRFC (Conventions No. 2.4.617.07.F and 2.5020.11) and the University of Namur. Unit sphere representations have been generated using the DrawMol software (DrawMol, V. Liégeois, UNamur, www.unamur.be/drawmol).
Funders | Funder number |
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ANR-10-IDEX-03-02 | |
Basque Government/Eusko Jaurlaritza | 2019-CIEN-000092-01, PIBA19-0004, PRE-2019-2-0168, IT1254-19 |
Donostia International Physics Center (DIPC) | |
FNRS‐FRFC | 2.4.617.07 |
Universitéde Bordeaux | |
Edge Hill University | |
Ministerio de Economía y Competitividad | EUIN2017-88605, EUR2019-103825, PGC2018-098212-B-C21 |
Euskal Herriko Unibertsitatea | |
Université Montesquieu-Bordeaux IV | |
Conseil Régional Aquitaine |
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High Performance Computing Technology Platform
Champagne, B. (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform