We present the results of quantum-chemical calculations on the electronic and second-order nonlinear optical properties of two sets of organic conjugated compounds. The first set consists of donor-acceptor diphenylacetylene molecules, which are prototypical of push-pull (dipolar) systems. The theoretical results are compared in detail to the experimental data of Stiegman and co-workers. The second set of compounds deals with so-called octupolar molecules for which the dipolar contributions to β are negligible. The most important result of the calculations is that the octupolar contributions can be very large, as recently confirmed by Hyper-Rayleigh scattering measurements.
|Original language||English (US)|
|Number of pages||25|
|Journal||Molecular Crystals and Liquid Crystals Science and Technology Section B: Nonlinear Optics|
|State||Published - Jan 1 1994|
ASJC Scopus subject areas
- Control and Systems Engineering
- Condensed Matter Physics