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| 呋喃同系物C4H4X(X=O,S,Se,Te)非线性光学性质的TDDFT-SOS理论研究 | |
| 引用本文： | 秦春生,杨国春,苏忠民,朱玉兰,周子彦. 呋喃同系物C4H4X(X=O,S,Se,Te)非线性光学性质的TDDFT-SOS理论研究[J]. 高等学校化学学报, 2005, 26(2): 290-293 |
| 作者姓名： | 秦春生 杨国春 苏忠民 朱玉兰 周子彦 |
| 作者单位： | 1. 东北师范大学化学学院功能材料化学研究所,长春,130024 2. 东北师范大学化学学院功能材料化学研究所,长春,130024;延边大学理工学院化学系,延吉,133002 3. 延边大学理工学院化学系,延吉,133002;淮阴师范学院化学系,淮安,223001 4. 延边大学理工学院化学系,延吉,133002 |
| 基金项目： | 国家自然科学基金;教育部跨世纪优秀人才培养计划;吉林省杰出青年科学基金 |
| 摘 要： | 用含时密度泛函理论(TD-DFT)组合态求和(SOS)方法计算了呋喃同系物[呋喃(C4H4O)、噻吩(C4H4S)、硒吩(C4H4Se)、碲吩(C4H4Te)]的非线性光学性质.计算结果表明,体系的三阶NLO系数(γ)随着杂原子被重原子的取代而逐步增大,B3LYP等4种势函数计算的NLO系数基本一致.计算的色散关系曲线表明,标题化合物在宽频区存在小的色散作用,是一类具有应用前景的NLO材料. |
| 关 键 词： | 呋喃同系物 非线性光学性质 含时密度泛函理论 态求和方法 |
| 文章编号： | 0251-0790(2005)02-0290-04 |
| 收稿时间： | 2004-05-09 |
TDDFT-SOS Theoretical Studies on Nonlinear Optical Properties of Furan Homologues C4H4X(X＝O, S, Se, Te) |
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| QIN Chun-sheng,YANG Guo-Chun,SU Zhong-Min,ZHU Yu-Lan,ZHOU Zi-Yan. TDDFT-SOS Theoretical Studies on Nonlinear Optical Properties of Furan Homologues C4H4X(X＝O, S, Se, Te)[J]. Chemical Research In Chinese Universities, 2005, 26(2): 290-293 | |
| Authors: | QIN Chun-sheng YANG Guo-Chun SU Zhong-Min ZHU Yu-Lan ZHOU Zi-Yan |
| Affiliation: | 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China; 2. Department of Chemistry, Science and Engineering College, Yanbian University, Yanji 133002, China; 3. Department of Chemistry, Huaiyin Teachers College, Huai'an 223001, China |
| Abstract: | The nonlinear optical properties were calculated for the furan homologues including furan(C4H4O), thiophene(C4H4S), selenophene(C4H4Se) and tellurophene(C4H4Te), by time-dependent density functional theory(TDDFT) combined with sum-over-states(SOS) method. The calculated results show that the substitution of the heteroatom with heavy atoms systematically increases the polarizability α and second hyperpolarizability γ. The values of α and γ calculated by B3LYP, BLYP, SVWN and Xα functionals are similar. The calculated results indicate that the C4H4X exhibits a small dispersion in a width frequent zone. It is more available to be used for NLO materials. |
| Keywords: | Furan homologue NLO property TD-DFT SOS method |
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