Projects per year
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 | Physical Chemistry Chemical Physics |
Volume | 22 |
Issue number | 29 |
Early online date | 8 Jul 2020 |
DOIs | |
Publication status | Published - 7 Aug 2020 |
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Projects
- 2 Active
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Dynamical nonlinear optical systems: a multiscale theoretical chemistry investigation
1/09/15 → 1/09/21
Project: PHD
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Equipment
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High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform