Quantum chemistry calculations of the nonlinear optical properties of gold acetylide complexes

被引：0

作者：

Zeng Wei ^{[1
]}

Ding Fu-Jiang ^{[1
]}

Zhao Ke-Qing ^{[1
]}

机构：

[1] Sichuan Normal Univ, Coll Chem & Mat Sci, Chengdu 610066, Peoples R China

来源：

ACTA CHIMICA SINICA | 2008年 / 66卷 / 17期

关键词：

gold complex; nonlinear optical property; basis set; ab initio;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Components of the static electric dipole polarizability (a), the first and second hyperpolarizability (beta, gamma) tensors have been calculated by an ab initio method for four complexes containing gold, Ph3PAuC CR (R=C6H40CH3, 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.

引用

页码：1935 / 1942

页数：8

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