scholarly journals Partition of optical properties into orbital contributions

2019 ◽  
Vol 21 (28) ◽  
pp. 15380-15391
Author(s):  
Sebastian P. Sitkiewicz ◽  
Mauricio Rodríguez-Mayorga ◽  
Josep M. Luis ◽  
Eduard Matito
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Response Property ◽  
Electronic Structure Methods

A new tool to analyze the response property through the partition of nonlinear optical properties in terms of orbital contributions (PNOC), valuable in the assessment of the electronic structure methods in the NLOPs computations, is presented.

Nonlinear Optical Properties of Polyphosphazenes

1990 ◽  
Vol 214 ◽  
Author(s):  
K.F. Ferris ◽  
S.M. Risser
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Inorganic Systems ◽  
Electronegativity Difference ◽  
Electronic Structure Methods

ABSTRACTTheoretical second hyperpolarizabilities for a series of iso-electronic conjugated inorganic systems, including polyphosphazenes, have been evaluated using electronic structure methods. The nonlinear optical properties of these molecules are controlled by the electronegativity difference along the backbone, which may be modulated by the electron donating/accepting properties of the ligands.

Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study

2015 ◽  
Vol 17 (29) ◽  
pp. 18908-18912 ◽  
Author(s):  
Daniel Escudero ◽  
Walter Thiel ◽  
Benoît Champagne
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Electronic Structure Methods

We present an assessment of correlated electronic structure methods for the nonlinear optical properties of Ru(ii) dyes.

Electronic structure and second-order nonlinear optical properties of linear [3]spirobifluorenylene compounds

2020 ◽  
Vol 44 (25) ◽  
pp. 10484-10491 ◽  
Author(s):  
Li-jing Gong ◽  
Cheng Ma ◽  
Chun-ping Li ◽  
Jin-kai Lv ◽  
Xiang-yu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Property ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical property of the studied compounds were studied with the aid of the DFT calculations.

scholarly journals Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds

RSC Advances ◽  
2020 ◽  
Vol 10 (24) ◽  
pp. 13984-13990 ◽  
Author(s):  
Li-jing Gong ◽  
Cheng Ma ◽  
Wan-feng Lin ◽  
Jin-kai Lv ◽  
Xiang-yu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Property ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical property of the studied compounds were studied with the aid of the DFT calculations.

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