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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
Author(s) -
Kanoun Mohammed Benali,
Champagne Benoît
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22852
Subject(s) - nitroaniline , ab initio , chemistry , oxide , computational chemistry , harmonic , nonlinear system , crystal (programming language) , dispersion (optics) , order (exchange) , second harmonic generation , molecular physics , organic chemistry , physics , quantum mechanics , laser , finance , computer science , economics , programming language
The static and the second harmonic generation second‐order nonlinear susceptibilities, χ (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 χ (2) . © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011