自猝灭流光雪崩机制

本文通过对大量SQS实验现象的分析研究,提出SQS的成因是原初饱和雪崩的空间电荷造成阳极丝附近电场的畸变.根据这一假设,对SQS过程做了定量的计算,给出各种不同条件下,计数管输出电荷量与所加高压的关系曲线.计算了SQS转变电压、转变点原初雪崩的电荷量和SQS雪崩的电荷量与气体组分的关系.计算结果和实验结果令人满意地符合.     

Phase—Locking in Coupled Chaotic Oscillators

The transition from the phase-unlocking state to the phase-locking state is found at the desynchronization of synchronous chaos of coupled oscillators.In the phase-locking case,the motions of all oscillators are chaotic and desynchronized,however spatial ordering is identified in their phase distribution.     

β-环糊精在分析化学中的应用

综述了β-环糊精（β-CD）在分析化学中的应用及发展状况，内容有β-CD协同增敏，对映体拆分，β-CD诱导室温磷光法及应用，β-CD及其衍生物的荧光增强效应，测量痕量金属，传感器，模拟酶及超分子化合物，β-CD包络物性质的研究。     

结晶PET驻极体的分子运动与陷阱性质

半晶性的聚对苯二甲酸乙二醇酯(PET)存在不同尺寸运动单元的多重形式的分子运动,而且PET等高聚物前结构欠序、晶界和杂质等缺陷还使电子价带与导带间的禁带中出现局域能级(陷阱),并成为捕获载流子的中心,从而影响载流子的输运性质。分子运动和陷阱     

AlmN2和AlmN2＋ (m＝1～8)团簇结构与稳定性的量子化学研究

用密度泛函理论(DFT)的B3LYP方法, 在6-311G*水平上对Al_mN₂和Al_mN₂^＋ (m＝1～8)团簇的几何构型、电子结构、振动频率和分子轨道进行了理论研究. 结果表明, Al_mN₂类团簇的基态结构有两种基本构型, 一种是以N—N键为核心周围与Al原子相配位形成的, 一种是由两个Al_nN (n≤m/2)分子碎片通过共用Al原子或Al—Al键相互结合形成的. 对Al_nN分子碎片相互结合形成结构的绝热电离能讨论得到, m为偶数的团簇比m为奇数的稳定.     

芳杂环卤化物与二茂铁基氯化汞的偶联反应研究

有机汞试剂具有较好的选择性,在空气和潮气中具有较好的稳定性,且容易通过二茂铁的直接汞化而获得[1].     

质子数Z 分别位于Ru 之上和之下的A~(100~126) 丰中子原子核三轴形变在原子核形状变迁和共存中的重要作用(英文)

基于Ru (Z = 44) 丰中子同位素中存在最大三轴形变的理论预言和实验证据,综述了近年来Rh (Z = 45),Pd (Z =46), Ag (Z =47), Cd (Z =48)(质子数Z 位于Ru,Z =44 之上)及Zr (Z =40), Nb (Z =41), Mo (Z =42),Tc (Z =43)(质子数Z 位于Ru,Z =44 之下) 的A~ (100~126) 丰中子同位素中关于三轴形变的形状变迁和形状共存系统性研究的重要进展。252Cf 自发裂变瞬发 射线-- 三重符合、特别是新建立的--- 四重符合数据的系统观测和研究,在Ru, Pd, Cd 和Nb 丰中子同位素中显著扩展或首次观测到了一系列能带,为这个核区原子核形状的研究提供了新的、重要的实验数据。联系此前报道的有关进展,使用PES, TRS, PSM, CCCSM 和SCTAC 理论模型计算拟合新的实验数据,在该核区沿同中素和同位素链,并随自旋和激发能变化各自由度,跟踪原子核形状渐进变化,获得了新的系统性研究成果,显著扩展和深化了人们对原子核形状变迁和形状共存的认知。对于Ru 及其上的Rh (Z = 45), Pd (Z = 46), Ag (Z = 47) 和Cd (Z = 48) 丰中子同位素的研究表明:Rh 丰中子核具有比最大值稍小的三轴形变,γ = 28°,并在103{106Rh 同位素链上鉴别出了手征对称破缺;在三轴形变核112Ru和114Pd(N = 68)中发现了三轴原子核的摆动运动,该摆动运动也可能在114Ru (N = 70)中存在;观察到了从具有最大三轴形变的110,112Ru 中手征破缺到稍小三轴形变的112,114,116Pd 中扰动的手征破缺的过渡;在较软的Ag 核中观察到了丰富的谱学结构,在104,105Ag 中鉴别出了可能的手征对称破缺,在较重的115,117Ag 中提出了趋于三轴形变的软度;具有小形变的Cd核的能级结构被解释为准粒子耦合、准转动和软三轴形变;最近的库伦激发的研究提供了Z = 50, N = 82满壳附近122,124,126Cd 核中出现核集体性的实验和理论证据;上述研究成果展现出从Ru中的最大三轴形变(γ=30°,三轴形变极小增益为0.67 MeV), 经具有大三轴形变的Rh核γ=28°),到Pd核中的稍小、但稳定于中等自旋到高自旋区的三轴形变(γ~41°,三轴形变极小增益为0.32 MeV),再经Ag核中的软度,最后到具有很小形变、但仍出现集体性质、包括软三轴形变的Cd核的过渡。对于Pd核转动带交叉系统性的研究揭示了其第一带交叉(νh_11/2)2 中子转动顺排的上行驱动,和第二带交叉(πg_9/2)2质子转动顺排的下行驱动效应,成功地解释了114Pd 中的三轴摆动运动,并给出了110-118Pd同位素链中理论早已预言、而比早期理论预言更为完整准确的形状渐进变迁和形状共存的图像。根据该核区的系统研究,发现最大三轴形变出现在112Ru,而在相邻的偶Z(Pd)同位素链,三轴形变极小的中心在114Pd, 两者均为N = 68。上述系统性研究沿相邻的Ru和Pd偶Z同位素链,在N =68同中素中鉴别出最大三轴形变,均比理论预言的108Ru 和110Pd 多4个中子。在Z值位于Ru (Z = 44) 之下的Zr (Z = 40), Nb (Z = 41), Mo (Z = 42) and Tc (Z = 43) 丰中子同位素中,Y和Zr核具有很强的轴对称四极形变,而在较重的Zr同位素中出现了自由度;较重的Nb核(A = 104~106) 基态具有中等程度的软三轴形变和强四极形变,随着自旋和激发能的增加,过渡到接近于轴对称的强四极形变;而较轻的Nb核(A≤103) 基态均接近轴对称形状;在Nb同位素链上基态由球形到强四极形变的形状突变发生在100Nb(N = 59),在100-106Nb同位素链中基态的软三轴形变随中子数增加而增加;在Nb核中还观察到关于软三轴形变的形状共存;Mo核具有大的三轴形变,观察到了振动和手征对称破缺;Tc核具有比最大值稍小的三轴形变,γ=26°,并观察到了手征对称破缺。质子数Z从41到48的A~(100~126)丰中子同位素,特别是Pd和Nb 同位素,呈现出关于三轴形变的过渡特征。This paper reviews the systematic investigations and understanding for the shape transitions and coexistence with regard to triaxial deformations in A s 100 to 126 neutron-rich Rh (Z = 45), Pd (Z = 46), Ag (Z = 47), Cd (Z = 48) and Zr (Z = 40), Nb (Z = 41), Mo (Z = 42), Tc (Z = 43) isotopes with Z beyond and below Ru (Z = 44), respectively, in Ru the maximal triaxial deformation having been predicted and deduced. The recent measurements and studies of prompt triple- and four-fold, γ-γ-γ and γ-γ-γ-γ, coincidence data from the spontaneous fission of 252Cf using Gammasphere have yielded considerable expansion and extension or first observation of the bands in Ru, Pd, Cd, and Nb isotopes,which provided important data for the studies of nuclear shapes in this region. Combined with previous investigations, recent systematic studies of the new data well reproduced by PES, TRS, PSM, CCCSM and SCTAC model calculations have traced shape changes along the isotonic and isotopic chains, respectively,and with changing excitations/spins as well, significantly expanding our knowledge of shape transitions/coexistence in nuclei.For the neutron-rich Ru and beyond, Rh, Pd, Ag and Cd isotopes, triaxial deformations γ= 28°,slightly smaller than the maximal value, were deduced in Rh (Z = 45) isotopes, with chiral symmetry breaking proposed in 103-106Rh; onset of wobbling motions were identified in 112Ru and 114Pd (N =68),and probably also in 114Ru (N =70); evolution from chiral symmetry breaking in 110,112Ru with maximal triaxial deformations to disturbed chirality in 112,114,116Pd with less pronounced triaxial deformations was proposed; rich nuclear structure was proposed in soft Ag isotopes with possible chiral doubling structure suggested in 104,105Ag, and softness towards triaxial deformation proposed in heavier 115,117Ag;quasi-particle couplings, quasi-rotations and soft triaxiality were suggested in Cd (Z =48) isotopes with small deformations; onset of collectivity was recently suggested in 122,124,126Cd in the vicinity of Z =50 and N = 82 closed shells by studies of Coulomb excitations; shape evolutions from maximal triaxial deformations in Ru (γ=30°, with triaxial minimum energy gain of 0.67 MeV), through Rh with large triaxial deformations ( γ=28°), to less pronounced triaxiality in Pd (with triaxial minimum energy gain of 0.32 MeV), then soft triaxiality in Ag, and finally to slightly deformed Cd isotopes but with emergence of collectivity and soft triaxiality were proposed. The systematic studies of the band crossings in Pd revealed up-rising drivings of the first band crossings caused by (νh_11/2)2 and down-sloping drivings of the second band crossings by (πg_9/2)2, explained the onset of wobbling motions in 114Pd,and showed a long-sought picture of shape evolution and coexistence in the Pd isotopic chain which is more complete but complex than earlier predictions. Based on the systematic studies in the mass region,maximal triaxial deformation is found to be reached in 112Ru and less-pronounced triaxiality centered at 114Pd, both for N =68, four neutrons more than predicted in earlier theoretical calculations.In the neutron-rich Zr (Z =40), Nb (Z =41), Mo (Z =42) and Tc (Z =43) isotopes with Z just below Ru, large quadrupole deformations of axially symmetric shapes were deduced in Y and Zr isotopes, with emergence of the degree of freedom having been suggested for heavier Zr isotopes; medium triaxial deformations were deduced for the ground states of heavier (A > 104) Nb isotopes, and, with increasing excitations and spins, evolution from medium triaxial deformations with strong quadrupole deformations at ground states to nearly axially-symmetric shapes were deduced; light Nb isotopes (A6103) have near axially-symmetric shapes with strong quadrupole deformations; combining with the identification of onset of strong quadrupole deformation at 100Nb in the Nb isotopic chain, an increase of soft triaxiality with increasing neutron number was proposed in 100-106Nb. Shape coexistence with regard to soft triaxiality is also proposed in Nb isotopes; large triaxial deformations, vibrations and chiral doublets were proposed in Mo isotopes; chiral doubling and large triaxial deformations (γ ~26°) slightly smaller than the maximal triaxiality were suggested in Tc isotopes.The neutron-rich nuclei with Z ranging from 41 through 48 and A ~100 to 126, especially the Pd and Nb isotopes are thus found to be transitional nuclei with regard to triaxiality.     

Al_2S_n~±(n=2—10)团簇结构特征和稳定性的密度泛函理论研究

采用密度泛函理论的B3LYP方法,在6-311G**水平上对Al2S±n(n=2—10)团簇的几何结构和电子结构进行了理论计算.讨论了铝硫二元离子混合团簇基态结构的变化规律、电荷转移和成键特征.结果表明,在S簇中掺杂Al原子会使Sn结构发生明显改变.Al2S±n团簇基态结构是以Al2S2四元环为骨架或桥梁,分别与S原子或S簇相结合形成单环到三环的平面和立体结构.结构中化学键键型和成键数目影响团簇的稳定性.通过对基态结构的解离能和能量二次差分值的分析得到了Al2S±n团簇的稳定性信息.     

纳米多晶铜中冲击波阵面的分子动力学研究

冲击波阵面反映材料在冲击压缩下的弹塑性变形行为以及屈服强度、应变率条件等宏观量, 还与冲击压缩后的强度变化联系. 本文使用分子动力学方法, 模拟研究了冲击压缩下纳米多晶铜中的动态塑性变形过程, 考察了冲击波阵面和弹塑性机理对晶界存在的依赖, 并与纳米多晶铝的冲击压缩进行了比较. 研究发现: 相比晶界对纳米多晶铝的贡献而言, 纳米多晶铜中晶界对冲击波阵面宽度的影响较小; 并且其塑性变形机理主要以不全位错的发射和传播为主, 很少观察到全位错和形变孪晶的出现. 模拟还发现纳米多晶铜的冲击波阵面宽度随着冲击应力的增加而减小, 并得到了冲击波阵面宽度与冲击应力之间的定量反比关系, 该定量关系与他人纳米多晶铜模拟结果相近, 而与粗晶铜的冲击压缩实验结果相差较大.     

富里叶级数的收敛速度

对正弦和余弦富立叶级数,通过合并相邻同号项,使其重排成交错级数.讨论了重排形成的交错级数的敛散性.指出根据自变量x的不同取值,该交错级数可能是单调递减或周期递减的级数.按照莱布尼茨判定法提出了不同精度要求的级数项数的计算公式.选取一到三阶收敛的富立叶级数计算了不同比值精度及差值精度要求的级数项数.计算表明,在x的取值为2π的等分点时,富立叶级数的部分和随项数的增加单调地逼近其收敛值.在x的取值为其它点时,富立叶级数的部分和随项数的增加围绕收敛值上下变动,周期地逼近其收敛值.低收敛阶富立叶级数的收敛速度较慢.要达到0.01%的精度,一收敛阶富立叶级数需要数万项,二收敛阶富立叶级数也需要数百项.在不同计算点处,要达到相同的计算精度,需要的级数项数差别较大.