| 香草醛晶体光学非线性系数的有限场方法研究 |
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| 引用本文： | 林晨升,吴克琛. 香草醛晶体光学非线性系数的有限场方法研究[J]. 化学学报, 2000, 58(11): 1369-1373 |
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| 作者姓名： | 林晨升 吴克琛 |
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| 作者单位： | 中国科学院福建物质结构研究所.福州(350002);中国科学院结构化学国家重点 实验室.福州(350002) |
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| 基金项目： | 国家自然科学基金，69978021， |
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| 摘 要： | 采用有限场方法计算了有机非线性材料3-甲氧基-4-羟基-苯甲醛(分子式C~8H~8O~3，简称MHBA)的二阶非线性光学系数d~2~1，d~2~2，d~2~3，d~2~5。研究结果表明在MP2近似和6-31G+(p,d)基组水平上理论值能较好地与实验值符合，同时也表明拉电子基团HC＝O和推电子基团HO对MHBA分子的光学非线性性能的影响很大，而晶体中分子间的氢键作用对d值的贡献很小。
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| 关 键 词： | 香草醛 非线性材料 光学系数 苯甲醛P 有限元法 |
| 修稿时间： | 2000-04-24 |
Studies on the nonlinear optical crystal of vanillin using finite field method |
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| LIN Chen-Sheng,WU Ke-Chen. Studies on the nonlinear optical crystal of vanillin using finite field method[J]. Acta Chimica Sinica, 2000, 58(11): 1369-1373 |
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| Authors: | LIN Chen-Sheng WU Ke-Chen |
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| Affiliation: | Fujian Inst Res Struct Matter, Acad Sinica.Fuzhou(350002);.Fuzhou (350002) |
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| Abstract: | The second - order optical nonlinearity of crystal 3 - methoxy - 4 - hydroxy - benzaldehyde (MHBA) was studied by using the finite field method at the MP2 level with basis set of 6-31G (p,d). The theoretical results of d21, d22, d23 and d25 were in agreement with the experimental data. The eletron -accepting group HC = 0 and the electron - donating group HO played important roles in the nonlinear optical property of MHBA. The results also showed that the hydrogen bonds did not contribute signifcantly to the crystal nonlinear optical coefficients. |
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| Keywords: | vanillin second - order nonlinear coefficients finite field method MP2 |
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