| Ab Initio and Density Functional Study on the First Hyperpolarizabilities of Squaric Acid Homologues |
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| 引用本文： | 付伟伟 周立新. Ab Initio and Density Functional Study on the First Hyperpolarizabilities of Squaric Acid Homologues[J]. 中国化学, 2004, 22(4): 333-339. DOI: 10.1002/cjoc.20040220404 |
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| 作者姓名： | 付伟伟 周立新 |
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| 作者单位： | [1]CollegeofChemistryandChemicalEngineering,FuzhouUniversity,Fuzhou,Fujian350002,China [2]DepartmentofChemistry,JinanUniversity,Guangzhou,Guangdong510632,China |
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| 基金项目： | theNaturalScienceFoundationofFujianProvince(No.E0210014)andtheTechnologyFoundationoftheUniversitiesandCollegesofFujianProvince(No.JA02141). |
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| 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.
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| 关 键 词： | 超极化 电子相关效应 频散效应 溶剂效应 重原子效应 方形酸 二羟基环丁烯二酮 |
Ab Initio and Density Functional Study on the First Hyperpo-larizabilities of Squaric Acid Homologues |
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| FU,Wei-Weia ZHOU,Li-Xin,a,b a College of Chemistry and Chemical Engineering,Fuzhou University,Fuzhou,Fujian ,China b. Ab Initio and Density Functional Study on the First Hyperpo-larizabilities of Squaric Acid Homologues[J]. Chinese Journal of Chemistry, 2004, 22(4): 333-339. DOI: 10.1002/cjoc.20040220404 |
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| Authors: | FU Wei-Weia ZHOU Li-Xin a b a College of Chemistry Chemical Engineering Fuzhou University Fuzhou Fujian China b |
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| Affiliation: | FU,Wei-Weia ZHOU,Li-Xin*,a,b a College of Chemistry and Chemical Engineering,Fuzhou University,Fuzhou,Fujian 350002,China b Department of Chemistry,Jinan University,Guangzhou,Guangdong 510632,China |
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| Abstract: | 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 mole-cules were investigated. The frequency dispersion effect and solvent effect, which are essential to get reliable out-puts 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. |
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| Keywords: | first hyperpolarizabilities electron correlation effect frequency dispersion effect solvent effect heavy atom effect |
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