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中文摘要：
对过渡金属Au的有机配合物Ph3PAuC≡CR（R=C6H4OCH3，Ph，C6H4NO2和PyNO2）的极化率和一阶、二阶超极化率进行了量子化学计算．构型在B3LYP／CEP-121G水平优化．用有效模型势方法和二阶多体微扰方法分别考虑了相对论效应和电子相关效应．对基组进行了慎重的选择，以ECP-HYPOL基组为对照标准，在LFK基组基础上简化得到一个较小的基组LFK2．计算结果与实测结果趋势一致．
英文摘要：
Components of the static electric dipole polarizability （a）, 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.
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