Ab Initio and Density Functional Study on the First Hyperpolarizabilities of Squaric Acid Homologues

• 来源期刊: 中国化学（英文版）
• 学科: 化学
• 年，卷（期）: 2004,（4）
• 页码范围: 333-339
• 页数: 7页
• 分类号: O6
• 语种: 英文

摘要

The first hyperpolarizabilities of four squaric acid homologues:squaric acid,1,2-dithiosquaric acid,1,2-diselenosquaric acid and 1,2-ditellurosquaric acid have been calculated using ab initio and DFT methods.The effects of equilibrium geometries,basis set and electron correlation on the first hyperpolarizabilties of these molecules were investigated.The frequency dispersion effect and solvent effect,which are essential to get reliable outputs in comparison to the experimental results,have also been explored.On the basis of these investigations,it is worthy to point out that the heavy atom effect takes effect for these squaric acid homologues.