Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines-Reference-Cited by-同舟云学术

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

Published:2020 Issue:29 Volume:22 Page:16579-16594
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lescos Laurie¹²³⁴,Sitkiewicz Sebastian P.⁵⁶⁷⁸⁹^ORCID,Beaujean Pierre¹⁰¹¹¹²¹³^ORCID,Blanchard-Desce Mireille¹²³⁴^ORCID,Champagne Benoît¹⁰¹¹¹²¹³^ORCID,Matito Eduard⁵⁶⁷¹⁴¹⁵^ORCID,Castet Frédéric¹²³⁴^ORCID

Affiliation:

1. Institut des Sciences Moléculaires (ISM, UMR CNRS 5255)

2. University of Bordeaux

3. 33405 Talence

4. France

5. Donostia International Physics Center (DIPC)

6. 20018 Donostia

7. Spain

8. Kimika Fakultatea

9. Euskal Herriko Unibertsitatea (UPV/EHU)

10. Unité de Chimie Physique Théorique et Structurale, Chemistry Department

11. Namur Institute of Structured Matter

12. University of Namur

13. Belgium

14. Ikerbasque Foundation for Science

15. 48011 Bilbao

Abstract

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.

Funder

Ekonomiaren Garapen eta Lehiakortasun Saila, Eusko Jaurlaritza

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02992K

Reference60 articles.

1. Electric Field Poled Organic Electro-optic Materials: State of the Art and Future Prospects

2. High-Resolution Nonlinear Optical Imaging of Live Cells by Second Harmonic Generation