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Comparison of Nonlinear Optical Properties of 1,3-substituted Squaraic Derivatives by ab initio and Semiempirical Method
Wang Chuanming1, Bei Fengli2, Yang Xujie2, Wang Xin2
1,3-取代方酸衍生物非线性光学性质的从头算和半经验方法的比较研究;2.Materials Chemistry Laboratory,Nanjing University of Science and Technology,Nanjing 210094
Abstract:
The structures of 1,3-substituted squaraine derivatives Sq1 ~ Sq12 were fully optimized by ab initio HF method with 6-31G* basis set level,and the electronic structures of Sq1 ~ Sq12 were also calculated. Based on the optimized structures,the electronic spectra were obtained by the CIS / 6-31G* method,which suggested that the max absorption wavelength mainly resulted from the electronic transition from HOMO to LUMO. The second nonlinear optical coefficients(β0)were calculated using ab initio CPHF method at 6-31G* basis set level and FF / AM1,FF / PM3,FF / MNDO,FF / MINDO3 methods. A systematic comparison between the results was carried out. It indicated that the second nonlinear optical coefficients were affected dramatically by the properties of five-membered hetero-rings. β0 can be enhanced by introducing pyrrole,thiazole and oxazole. The position of five-membered rings containing two heteroatoms which were connected with four-membered squaraine rings also affected β0 .
Key words:  Squaraine,Second-order nonlinear optical coefficient,CPHF method,Finite field method
FundProject:
1,3-取代方酸衍生物非线性光学性质的从头算和半经验方法的比较研究
王传明,卑凤利,杨绪杰,汪信*
南京理工大学材料化学实验室,南京,210094
摘要:
利用从头算HF方法在6-31G*基组水平下,全优化计算了1,3-取代方酸衍生物体系Sq1~Sq12的分子几何和优化构型下的电子结构.以优化后的构型为基础,应用CIS/6-31G*方法计算了电子光谱.同时应用从头算CPHF/6-31G方法和半经验FF/AM1、 FF/PM3、 FF/MNDO有限场方法计算了分子的二阶非线性光学系数,并对这四种计算方法的结果进行了系统的比较.结果表明, 1,3-取代方酸衍生物的二阶非线性光学系数(β0)受五员杂环的影响较大,引入吡咯、噻唑和口恶唑五员杂环能提高其β0,含两个杂原子的五员环与方酸碳四员环相连的位置对β0也有很大的影响.
关键词:  方酸  二阶非线性光学系数  CPHF方法  有限场方法
DOI:10.1088/1674-0068/18/1/33-38
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