On the Linear and Nonlinear Optical Properties of Molecules and Molecular Materials
H. Reis, A. Avramopoulos and M. G. Papadopoulos
We briefly review some work produced recently in our laboratory and which involves: (i) studies of the electronic structure and the linear and nonlinear optical properties of a series of derivatives in which noble gas atoms have been inserted (e.g. HXe2F, organoxenon derivatives, AuXeF) and (ii) the computation of the macroscopic linear and nonlinear susceptibilities of molecular materials (e.g. crystals, pure liquids, solutions).
Keywords: Noble gas derivatives, two-state model, (hyper)polarizabilities, MSCASPT2, discrete local field theory, macroscopic susceptibilities, crystals, liquids, molecular dynamics.