| Electronic structures and nonlinear optical properties of XAuPH_3 |
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| 作者姓名： | QIU Yongqing SU Zhongmin LIAO Yi YAN Likai KAN Yuhe CHEN Yaguang & WANG Rongshun Institute of Functional Material Chemistry Faculty of Chemistry North-east Normal University Changchun China Correspondence should be addressed to Su Zhongmin |
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| 作者单位： | Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China |
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| 基金项目： | This work was supported by the Foundation of Over-century Excellent Talent Training Plan of the Ministry of Educa-tion (MOE)([2001]3), the Foundation of Excellent Young Teacher of MOE([1999]5),the Foundation of Skeleton Teachers of |
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| 摘 要： | Since the discovery that organic conjugated system shows good NLO properties, such as fast optical responses, high threshold value for injury, much attention has been put on the theoretical and experimental study and considerable progress has been achieved1—9]. Recently, the studies on transition-metal organometallic compounds, which have been extensively applied in conductivity, luminescence and catalysis, have been performed system-atically due to its potential application as NLO …
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Electronic structures and nonlinear optical properties of XAuPH3 |
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| QIU Yongqing,SU Zhongmin,LIAO Yi,YAN Likai,KAN Yuhe,CHEN Yaguang & WANG Rongshun Institute of Functional Material Chemistry,Faculty of Chemistry,North-east Normal University,Changchun ,China Correspondence should be addressed to Su Zhongmin.Electronic structures and nonlinear optical properties of XAuPH_3[J].Chinese Science Bulletin,2003,48(2). |
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| Authors: | QIU Yongqing SU Zhongmin LIAO Yi YAN Likai KAN Yuhe Chen Yaguang WANG Rongshun |
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| Institution: | e-mail: ifmc @nenu.edu.cn |
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| Abstract: | The studies on model systems XAuPH3 (X=H, F, Cl, Br, I, CN, CH3 ) have been carried out by using ab intio HF and DFT B3LYP methods at pseudopotential and dou-ble-zeta LANL2DZ level. The results are compared with those of MP2. The properties of the models, i.e. the atomic net charge populations, the frontier molecular orbitals and nonlinear optical (NLO) properties have been investigated under an applied electric field on the basis of optimized structures. The computational results show that for these models characterized as electron acceptor-metal-electron donor (A-M-D) system, the NLO properties are due to in-tramolecular charge-transfer interaction between the accep-tor and the donor. The more charges transfer gives, the bet-ter NLO properties. In the selected model systems, IAuPH3 has the biggest bvec and g of 1184.1942 a.u. and 17341.9214 a.u., whereas IC6H4PH3+, a typical A--D organic conjugated system, has bvec and of 710.7697 and 11664.1405 a.u. respec-tively. In comparison, IAuPH3 has significant NLO proper-ties. |
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| Keywords: | XAuPH3 ab initio electron structure molecular orbital donor-metal-acceptor NLO property |
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