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The solvent-dependent and frequency-dependent nonlinear optical （NLO） properties of one-dimensional charge transfer （1DCT） molecule, p-nitroaniline （pNA） and two-dimensional charge transfer （2DCT） molecule, 1,3-diamino-4,6- dinitrobenzen （DADB） have been studied by using the density functional theory （DFT） and time-dependent coupled perturbed Hartree-Fork （TDHF） method, respectively. The reasons of the influence of the solvent polarity and incident light frequency on the NLO properties for 1DCT and 2DCT molecules were also discussed. Theoretical results demonstrate that the first hyperpolarizability β and ultraviolet spectra strongly depend on the dielectric constant ε of solvent, but solvent polarity has little effect on the anisotropy ratio η and depolarization ratio D due to the linear relationship between ︱βxxy︱ and ︱βyyy︱ with the increase of the solvent dielectric constant ε. In addition, the incident frequency has a great influence on β,η and D . It is found that the solvent effect and the frequency dispersion effect should be considered in calculations for obtaining accurate results.
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Keywords:
- two-dimensional charge transfer molecule /
- the first hyperpolarizability /
- solvent effect /
- frequency dispersion
[1] ［1］Liang X R, Zhao B, Zhou Z H 2006 Acta Phys. Sin. 55 723 （in Chinese）［梁小蕊、赵波、周志华 2006 55 723］
[2] ［2］Huang X M, Tao L M, Guo Y H, Gao Y, Wang C K 2007 Acta Phys. Sin. 56 2570 （in Chinese）［黄晓明、陶丽敏、郭雅慧、高云、王传奎 2007 56 2570］
[3] ［3］Li H P, Han K, Lu Z P, Shen X P, Huang Z M, Zhang W T, Bai L 2006 Acta Phys. Sin. 55 1827 （in Chinese）［李海鹏、韩奎、逯振平、沈晓鹏、黄志敏、张文涛、白磊 2006 55 1827］
[4] ［4］Wang L, Hu H F, Wei J W, Ceng H, Yu Y S, Wang Z Y, Zhang L J 2008 Acta Phys. Sin. 57 2987 （in Chinese）［王磊、胡惠芳、韦建卫、曾晖、于滢溹、王志勇、张丽娟 2008 57 2987］
[5] ［5］Lu Z P, Han K, Li H P, Zhang W T, Huang Z M, Shen X P, Zhang Z H, Bai L 2007 Acta Phys. Sin. 56 5843 （in Chinese）［ 逯振平、韩奎、李海鹏、张文涛、黄志敏、沈晓鹏、张兆慧、白磊 2007 56 5843］
[6] ［6］Gao C, Xiao Q, Qiu S J, Hou C Q, Xu P P, Liu J Q 2009 Acta Phys. Sin. 58 3578 （in Chinese）［ 高潮、肖奇、邱少君、侯超奇、许培培、刘建群 2009 58 3578］
[7] ［7］Su Y, Wang C K, Wang Y H, Tao L M 2004 Acta Phys. Sin. 53 2112 （in Chinese）［苏燕、王传奎、王彦华、陶丽敏 2004 53 2112］
[8] ［8］Shelton D P, Rice J E 1994 Chem. Rev. 94 3
[9] ［9］Teng C C, Garito A F 1983 Phys. Rev.B 28 6766
[10] ］Woodford J N, Pauley M A, Wang C H 1997 J. Phys. Chem. A 101 1989
[11] ］Wang C K, Wang Y H, Su Y, Lou Y 2003 J. Chem. Phys. 119 4409
[12] ］Wang P, Zhu P W, Wu W, Kang H, Ye C 1999 Phys. Chem. Chem. Phys. 1 3519
[13] ］Bella S D, Fragalà I 2001 Chem. Eur. J. 7 3738
[14] ］Luo Y, Lindgren M, gren H 1998 Opt. Mater. 9 216
[15] ］Zhang C Z, Lu C, Zhu J, Wang C Y, Lu G Y, Wang C S, Wu D L, Liu F, Cui Y P 2008 Chem. Mater. 20 4628
[16] ］Lee C, Yang W, Parr R G 1998 Phys. Rev. B 37 785
[17] ］Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery J A 2003 Gaussian 03, Revision B. 03 Gaussian, Inc., Pittsburgh PA
[18] ］Brasselet S, Zyss J 1998 J. Opt. Soc. Am. B 15 257
[19] ］Daniel C, Dupuis M 1990 Chem. Phys. Lett. 171 209
[20] ］Zhu W H, Wu G S 2002 Chem. Phys. Lett. 358 1
[21] ］Marder S R, Cheng L T, Tiemann B G, Friedli A C, Desce M B, Perry J W, Skindhj J 1994 Science 263 511
[22] ］St?helin M, Burland D M, Rice J E 1992 Chem. Phys. Lett. 191 245
[23] ］Forbes W F 1957 Can. J. Chem. 36 1350
[24] ］Zyss J, Oudar J L 1982 Phys. Rev. A 26 2028
[25] ］Heesink G J T, Ruiter A G T, van Hulst N F, Blger B 1993 Phys. Rev. Lett. 71 999
[26] ］Levine B F, Bethea C G 1976 J. Chem. Phys. 65 2429
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[1] ［1］Liang X R, Zhao B, Zhou Z H 2006 Acta Phys. Sin. 55 723 （in Chinese）［梁小蕊、赵波、周志华 2006 55 723］
[2] ［2］Huang X M, Tao L M, Guo Y H, Gao Y, Wang C K 2007 Acta Phys. Sin. 56 2570 （in Chinese）［黄晓明、陶丽敏、郭雅慧、高云、王传奎 2007 56 2570］
[3] ［3］Li H P, Han K, Lu Z P, Shen X P, Huang Z M, Zhang W T, Bai L 2006 Acta Phys. Sin. 55 1827 （in Chinese）［李海鹏、韩奎、逯振平、沈晓鹏、黄志敏、张文涛、白磊 2006 55 1827］
[4] ［4］Wang L, Hu H F, Wei J W, Ceng H, Yu Y S, Wang Z Y, Zhang L J 2008 Acta Phys. Sin. 57 2987 （in Chinese）［王磊、胡惠芳、韦建卫、曾晖、于滢溹、王志勇、张丽娟 2008 57 2987］
[5] ［5］Lu Z P, Han K, Li H P, Zhang W T, Huang Z M, Shen X P, Zhang Z H, Bai L 2007 Acta Phys. Sin. 56 5843 （in Chinese）［ 逯振平、韩奎、李海鹏、张文涛、黄志敏、沈晓鹏、张兆慧、白磊 2007 56 5843］
[6] ［6］Gao C, Xiao Q, Qiu S J, Hou C Q, Xu P P, Liu J Q 2009 Acta Phys. Sin. 58 3578 （in Chinese）［ 高潮、肖奇、邱少君、侯超奇、许培培、刘建群 2009 58 3578］
[7] ［7］Su Y, Wang C K, Wang Y H, Tao L M 2004 Acta Phys. Sin. 53 2112 （in Chinese）［苏燕、王传奎、王彦华、陶丽敏 2004 53 2112］
[8] ［8］Shelton D P, Rice J E 1994 Chem. Rev. 94 3
[9] ［9］Teng C C, Garito A F 1983 Phys. Rev.B 28 6766
[10] ］Woodford J N, Pauley M A, Wang C H 1997 J. Phys. Chem. A 101 1989
[11] ］Wang C K, Wang Y H, Su Y, Lou Y 2003 J. Chem. Phys. 119 4409
[12] ］Wang P, Zhu P W, Wu W, Kang H, Ye C 1999 Phys. Chem. Chem. Phys. 1 3519
[13] ］Bella S D, Fragalà I 2001 Chem. Eur. J. 7 3738
[14] ］Luo Y, Lindgren M, gren H 1998 Opt. Mater. 9 216
[15] ］Zhang C Z, Lu C, Zhu J, Wang C Y, Lu G Y, Wang C S, Wu D L, Liu F, Cui Y P 2008 Chem. Mater. 20 4628
[16] ］Lee C, Yang W, Parr R G 1998 Phys. Rev. B 37 785
[17] ］Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery J A 2003 Gaussian 03, Revision B. 03 Gaussian, Inc., Pittsburgh PA
[18] ］Brasselet S, Zyss J 1998 J. Opt. Soc. Am. B 15 257
[19] ］Daniel C, Dupuis M 1990 Chem. Phys. Lett. 171 209
[20] ］Zhu W H, Wu G S 2002 Chem. Phys. Lett. 358 1
[21] ］Marder S R, Cheng L T, Tiemann B G, Friedli A C, Desce M B, Perry J W, Skindhj J 1994 Science 263 511
[22] ］St?helin M, Burland D M, Rice J E 1992 Chem. Phys. Lett. 191 245
[23] ］Forbes W F 1957 Can. J. Chem. 36 1350
[24] ］Zyss J, Oudar J L 1982 Phys. Rev. A 26 2028
[25] ］Heesink G J T, Ruiter A G T, van Hulst N F, Blger B 1993 Phys. Rev. Lett. 71 999
[26] ］Levine B F, Bethea C G 1976 J. Chem. Phys. 65 2429
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