A molecular design method of second-order nonlinear optical materials for SHG device applications of diode lasers is proposed. The method consists of a semi-empirical MO calculation (CNDO/S3-CI) to evaluate molecular nonlinear optical properties, i.e. hyperpolarizability and the lowest excited energy, and an intermolecular interaction energy calculation to evaluate its crystallization property, in particular whether it crystallizes in a centrosymmetric structure or not. In the latter calculation, the empirical atom-atom pairwise potential functions, for example Lennard-Jones type, are used to evaluate intermolecular interaction energy of two molecules or the crystal energy. Using this method we design and synthesized novel second-order nonlinear optical materials for our target applications: xanthone and benzophenone derivatives which have relatively large optical nonlinearity and very short absorption cut-off wavelength.

Date Published: 8 March 1989
PDF: 8 pages
Proc. SPIE 1017, Nonlinear Optical Materials, (8 March 1989); doi: 10.1117/12.949966

Published in SPIE Proceedings Vol. 1017:
Nonlinear Optical Materials
Gerald Roosen, Editor(s)