Calculating the second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine N-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide, 2-methyl-4-nitroaniline, and m-nitroaniline crystals

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

The static and the second harmonic generation second-order nonlinear susceptibilities, ≁(2), of 3-methyl-4-nitropyridine N-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide, 2-methyl-4-nitroaniline, and m-nitroaniline crystals are calculated using a model that combines accurate ab initio molecular properties with an electrostatic interaction approach to account for the crystal packing effects. The impact of the way to distribute the molecular polarizabilities on the final second-order nonlinear susceptibilities is highlighted, whereas the frequency dispersion of the macroscopic and molecular responses is addressed. This approach is shown to reproduce experimental data, at least in what concerns the relative amplitude of ≁(2).

langue originaleAnglais
Pages (de - à)880-890
Nombre de pages11
journalInternational Journal of Quantum Chemistry
Volume111
Numéro de publication4
Les DOIs
étatPublié - 15 mars 2011

Empreinte digitale

Carboxylic Acids
carboxylic acids
Oxides
magnetic permeability
Crystals
oxides
molecular properties
Harmonic generation
Coulomb interactions
crystals
harmonic generations
electrostatics
interactions
nitroaniline
4-nitropyridine
4-nitroaniline
4-nitropyridine 1-oxide

Citer ceci

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title = "Calculating the second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine N-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide, 2-methyl-4-nitroaniline, and m-nitroaniline crystals",
abstract = "The static and the second harmonic generation second-order nonlinear susceptibilities, ≁(2), of 3-methyl-4-nitropyridine N-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide, 2-methyl-4-nitroaniline, and m-nitroaniline crystals are calculated using a model that combines accurate ab initio molecular properties with an electrostatic interaction approach to account for the crystal packing effects. The impact of the way to distribute the molecular polarizabilities on the final second-order nonlinear susceptibilities is highlighted, whereas the frequency dispersion of the macroscopic and molecular responses is addressed. This approach is shown to reproduce experimental data, at least in what concerns the relative amplitude of ≁(2).",
keywords = "electrostatic interaction scheme, first hyperpolarizabilities, molecular crystals, nonlinear optics, second-order nonlinear optical susceptibilities",
author = "Kanoun, {Mohammed Benali} and Beno{\^i}t Champagne",
year = "2011",
month = "3",
day = "15",
doi = "10.1002/qua.22852",
language = "English",
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pages = "880--890",
journal = "International Journal of Quantum Chemistry",
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publisher = "John Wiley and Sons Inc.",
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TY - JOUR

T1 - Calculating the second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine N-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide, 2-methyl-4-nitroaniline, and m-nitroaniline crystals

AU - Kanoun, Mohammed Benali

AU - Champagne, Benoît

PY - 2011/3/15

Y1 - 2011/3/15

N2 - The static and the second harmonic generation second-order nonlinear susceptibilities, ≁(2), of 3-methyl-4-nitropyridine N-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide, 2-methyl-4-nitroaniline, and m-nitroaniline crystals are calculated using a model that combines accurate ab initio molecular properties with an electrostatic interaction approach to account for the crystal packing effects. The impact of the way to distribute the molecular polarizabilities on the final second-order nonlinear susceptibilities is highlighted, whereas the frequency dispersion of the macroscopic and molecular responses is addressed. This approach is shown to reproduce experimental data, at least in what concerns the relative amplitude of ≁(2).

AB - The static and the second harmonic generation second-order nonlinear susceptibilities, ≁(2), of 3-methyl-4-nitropyridine N-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide, 2-methyl-4-nitroaniline, and m-nitroaniline crystals are calculated using a model that combines accurate ab initio molecular properties with an electrostatic interaction approach to account for the crystal packing effects. The impact of the way to distribute the molecular polarizabilities on the final second-order nonlinear susceptibilities is highlighted, whereas the frequency dispersion of the macroscopic and molecular responses is addressed. This approach is shown to reproduce experimental data, at least in what concerns the relative amplitude of ≁(2).

KW - electrostatic interaction scheme

KW - first hyperpolarizabilities

KW - molecular crystals

KW - nonlinear optics

KW - second-order nonlinear optical susceptibilities

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