Theoretical study of the nonlinear optical properties of organic surfaces

Project: Research

Project Details


Our project aims at the conception by quantum chemistry procedures of new nonlinear optical (NLO) materials for use in devices such as optical commutators and amplificators. In particular, it focuses on organic surfaces and layers that are the active species in brand-new information storing devices. Our project also concerns the simulation of nonlinear spectra (second harmonic generation) that are specific of given modes of molecular organization at interfaces.

During the last five years, most of our achievements in the field of the elaboration of quantum chemical procedures for characterizing NLO properties have concentrated on microscopic molecular NLO properties, including their vibrational component. Recently it has been found that the macroscopic NLO properties can be totally modified by the intermolecular interactions. Thus, contrary to other properties for which averaging enables to go from the microscopic to the macroscopic characteristics, specific schemes have to be designed for accounting for the surrounding effects upon the NLO properties. Our goal will therefore consist in combining several approaches in order to describe the NLO properties of organic surfaces.
Effective start/end date1/10/0131/08/02


  • Nonlinear optics
  • Quantum Mechanics
  • Ab initio and semiremperical techniques
  • Intermolecular Interactions
  • Organic Surfaces