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
✍ Scribed by Mohammed Benali Kanoun; Benoît Champagne
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 363 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
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