Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines

被引：73

作者：

Lescos, Laurie ^{[1
]}

Sitkiewicz, Sebastian P. ^{[2
,3
,4
,5
]}

Beaujean, Pierre ^{[6
]}

Blanchard-Desce, Mireille ^{[1
]}

Champagne, Benoit ^{[6
]}

Matito, Eduard ^{[2
,7
]}

Castet, Frederic ^{[1
]}

机构：

[1] Univ Bordeaux, Inst Sci Mol ISM, UMR CNRS 5255, 351 Cours Liberat, F-33405 Talence, France

[2] Donostia Int Phys Ctr DIPC, Manuel Lardizabal Ibilbidea 4, Donostia San Sebastian 20018, Euskadi, Spain

[3] Euskal Herriko Unibertsitatea UPV EHU, Kimika Fak, Donostia San Sebastian 20080, Euskadi, Spain

[4] Univ Girona, Inst Computat Chem & Catalysis, Campus Montilivi, Girona 17003, Catalonia, Spain

[5] Univ Girona, Dept Chem, Campus Montilivi, Girona 17003, Catalonia, Spain

[6] Univ Namur, Namur Inst Struct Matter, Chem Dept, Unite Chim Phys Theor & Struct, Namur, Belgium

[7] Ikerbasque Fdn Sci, Bilbao 48011, Euskadi, Spain

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2020年 / 22卷 / 29期

关键词：

BOND-LENGTH ALTERNATION; DONOR-ACCEPTOR POLYENES; PUSH-PULL POLYENES; 2ND HYPERPOLARIZABILITY; DYES; 1ST; POLARIZABILITY; POLARIZATION; EXCITATIONS; DEPENDENCE;

D O I：

10.1039/d0cp02992k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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, omega B97XD and CAM-B3LYP long-range (LR) corrected XCFs. The performance of these different levels of approximation is discussed in regard to reference second-order Moller-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.

引用

页码：16579 / 16594

页数：16

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