气相Lys分子体系捕获双电子单重激发态的特性
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摘要
采用密度泛函理论(DFT)中的B3LYP方法,在6-311+G(2df)基组水平上,对气相赖氨酸(Lys)分子和Lys~(2-)的基态稳定构型进行优化,并用含时密度泛函理论(TD-DFT)方法考察气相Lys分子和带电离子体系单重激发态的特性.结果表明:Lys分子体系捕获双电子时,其体系能量有所增加;S1单重激发态与S0基态能量差值变小;分子体系的荧光波长增加;S7单重激发态跃迁轨道数减少.
Using the method of density functional B3LYP,we optimized the ground state stable configuration of gas phase lysine(Lys)molecules and Lys~(2-) at the level of the 6-311+G(2 df)basis set.The method of time dependent density functional theory(TD-DFT)was used to investigate the characteristics of single excited state of gas phase Lys molecule and charged ion system.The results show that the energy of the system increases when the Lys molecular system captures dual electrons,the energy difference between the S1 and S0 decreases,the fluorescence wavelength of the molecular system increases,and the number of electron transition orbits of the S7 single excited state decreases.
Using the method of density functional B3LYP,we optimized the ground state stable configuration of gas phase lysine(Lys)molecules and Lys~(2-) at the level of the 6-311+G(2 df)basis set.The method of time dependent density functional theory(TD-DFT)was used to investigate the characteristics of single excited state of gas phase Lys molecule and charged ion system.The results show that the energy of the system increases when the Lys molecular system captures dual electrons,the energy difference between the S1 and S0 decreases,the fluorescence wavelength of the molecular system increases,and the number of electron transition orbits of the S7 single excited state decreases.
引文
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[3]何青林,刘思齐,王艳红,等.锂取代乙烯酮与水分子之间相互作用的从头算[J].东北师大学报(自然科学版),2015,47(4):102-105.(HE Qinglin,LIU Siqi,WANG Yanhong,et al.Ab Inito Study of the Structure and Vibrational Properties in the Li-Ketenes-Water Complexes[J].Journal of Northeast Normal University(Natural Science Edition),2015,47(4):102-105.)
[4]刘凤阁,辛春雨,闫红彦,等.气相赖氨酸分子手性转变机制的理论研究[J].武汉大学学报(理学版),2015,61(1):93-98.(LIU Fengge,XIN Chunyu,YAN Hongyan,et al.Theoretical Research on Chiral Change Mechanism of Gaseous Lysine Molecules[J].Journal of Wuhan University(Natural Science Edition),2015,61(1):93-98.)
[5]刘鸿雁,李岩.咔唑及其衍生物的电子光谱的理论研究[J].东北师大学报(自然科学版),2011,43(4):96-100.(LIU Hongyan,LI Yan.Theoretical Studies on Electronic Spectrum Property of Carbazole and Its Derivatives[J].Journal of Northeast Normal University(Natural Science Edition),2011,43(4):96-100.)
[6]王晓玲,高峰,佟华,等.基于氨基作为质子转移桥梁的赖氨酸分子手性转变机理[J].吉林大学学报(理学版),2016,54(5):1161-1167.(WANG Xiaoling,CAO Feng,TONG Hua,et al.Chiral Transition Mechanism of Lysine Molecules Based on Amino as Proton Transfer Bridge[J].Journal of Jilin University(Science Edition),2016,54(5):1161-1167.)
[7]BECKE A D.Density-Functional Thermochemistry.Ⅲ.The Role of Exact Exchange[J].The Journal of Chemical Physics,1993,98(7):5648-5652.
[8]PARR R G,YANG Weitao.Density-Functional Theory of Atoms and Molecules[M].Oxford:Oxford University Press,1994.
[9]FRISCH M J,TRUCKS G W,SCHLEGEL H B,et al.Gaussian 09,Revision A.01[CP/CD].Pittsburgh,PA:Gaussian Inc,2009.