关键词: Au配合物, 非线性光学性质, 基组, 从头算

Components of the static electric dipole polarizability (α), the first and second hyperpolarizability (β, γ) tensors have been calculated by an ab initio method for four complexes containing gold, Ph3PAuC≡CR (R＝C6H4OCH3, Ph, C6H4NO2 and PyNO2). Their geometries were optimized at the B3LYP/CEP-121G level. The relativistic corrections and electron correlation effects have been taken into account by the effective-core potential and the second-order many body perturbation theory calculations. A simplified basis set LFK2, has been presented based on the ECP-HYPOL and LFK basis sets. The calculation results were consistent with experimental ones.

Key words: gold complex, nonlinear optical property, basis set, ab initio