Projects per year
Abstract
In this paper it is shown that modest calculations combining first principles evaluations of the molecular properties with electrostatic interaction schemes to account for the crystal environment effects are reliable for predicting and interpreting the experimentally measured electric linear and secondorder nonlinear optical susceptibilities of molecular crystals within the experimental error bars. This is illustrated by considering two molecular crystals, namely: 2-methyl-4-nitroaniline and 4-(N,Ndimethylamino)- 3-acetamidonitrobenzene. Three types of surrounding effects should be accounted for (i) the polarization due to the surrounding molecules, described here by static electric fields originating from their electric dipoles or charge distributions, (ii) the intermolecular interactions, which affect the geometry and particularly the molecular conformation, and (iii) the screening of the external electric field by the constitutive molecules. This study further highlights the role of electron correlation on the linear and nonlinear responses of molecular crystals and the challenge of describing frequency dispersion.
Original language | English |
---|---|
Article number | 114105 |
Journal | The journal of chemical physics |
Volume | 139 |
Issue number | 114105 |
DOIs | |
Publication status | Published - 2013 |
Fingerprint
Dive into the research topics of 'Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory'. Together they form a unique fingerprint.Projects
- 2 Finished
-
PAI n°P7/05 - FS2: Functional Supramolecular Systems (FS2)
Champagne, B., De Vos, D., Van der Auweraer, M., Jérôme, C., Lazzaroni, R., Marin, G., Jonas, A., Du Prez, F., Vanderzande, D., Van Tendeloo, G., Van Speybroeck, V., NENON, S. & STAELENS, N.
1/04/12 → 30/09/17
Project: Research
-
Equipment
-
High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform