钪和钇二价离子跃迁几率和振子强度的理论计算

利用最弱受约束电子势模型理论计算了二价钪离了和二价钇离子的能级间跃迁几率和振子强度的数值．二价钪离子的计算结果与美国国家标准技术研究院（NIST）所给出的可接受值吻合良好二价钇离子的计算结果也与现有的其他理论方法的计算结果十分接近．     

Electron Momentum Distributions for 4a1 Orbitals of CFxCl4-x in Low Momentum Region： a Possible Evidence of Molecular Geometry Distortion

Electron momentum distributions for 4a1 orbitals of serial freon molecules CFaC1, CF2Cl2, and CFCl3 （CFxC14-x, x=1-3） have been reanalyzed due to the severe discrepancies between theory and experiment in low momentum region. The tentative calculations using equilibrium geometries of molecular ions have exhibited a great improvement in agreement with the experimental data, which suggests that the molecular geometry distortion may be responsible for the observed high intensities at p〈0.5 a.u.. Further analyses show that the severe discrepancies at low momentum region mainly arise from the influence of molecular geometry distortion on C-Cl bonding electron density distributions.     

Broadband Vibrational Cooling of Cold Cesium Molecules： Theory and Experiments

The use of a broadband, frequency shaped femtosecond laser on translationally cold cesium molecules has recently demonstrated to be a very efficient method of cooling also the vibrational degree of freedom. A sample of cold molecules, initially distributed over several vibrational levels, has thus been transfered into a single selected vibrational level of the singlet X^1∑g ground electronic state. Our method is based on repeated optical pumping by laser light with a spectrum broad enough to excite all populated vibrational levels but limited in its frequency bandwidth with a spatial light modulator. In such a way we are able to eliminate transitions from the selected level, in which molecules accumulate. In this paper we briefly report the main experimental results and then address, in a detailed way by computer simulations, the perspectives for a ＂complete＂ cooling of the molecules, including also the rotational degree of freedom. Since the pumping process strongly depends on the relative shape of the ground and excited potential curves, ro-vibrational cooling through different excited states is theoretically compared.     

[Co2（H2O）6（bpdc）2]·3.75H2O的原位合成、晶体结构及电化学性质研究

室温下,Co（NO3）2·6H2O与1,10–邻菲罗啉–5,6–二酮（pdon）的水溶液进行原位反应,得到一维链状配合物晶体{[Co2（H2O）6（bpdc）2]·3.75H2O}n（bpdc=2,2＇–联吡啶–3,3＇–二羧酸）.单晶X–射线衍射分析表明：该晶体属于单斜晶系,P21/c空间群,晶胞参数为：a=18.001（4）A,b=11.336（2）,c=18.192（4）A,β=118.88（3）°,V=32501（2）A3,Dcalc=1.578 g·cm^-3.每个钴（Ⅱ）离子与周围2个氮原子和4个氧原子配位,形成扭曲的八面体构型,并通过bpdc连接形成沿b轴无限延伸的手性螺旋链.在整个晶体结构中,这些链以准一维堆积方式排列,相互之间存在广泛的氢键作用.同时,电化学分析表明：在磷酸盐缓冲溶液（pH=7.0）中,该配合物在-0.6～0.6V电压范围内具有电化学活性,电极反应为准可逆的Co（Ⅲ）与Co（Ⅱ）的氧化还原过程.     

非溶剂致相分离法制备PVDF膜影响因素探究

非溶剂致相分离法作为制备聚偏氟乙烯（PVDF）膜一种常用的方法已得到广泛推广,但因影响其成膜因素诸多,至今没有一种较好的协同效果．作者介绍了不同溶剂、聚合物的浓度、添加剂的种类和浓度、凝胶浴的组成和温度、蒸发时间及后处理等制膜条件对膜的影响,以期为优化制膜工艺提供参考．     

同位素内标稀释液相色谱-串联质谱法测定鱼贝类组织中残留的环丙氟哌酸

建立了不同鱼贝类肌肉组织中以氘代同位素为内标测定环丙氟哌酸残留量的液相色谱-串联质谱(LC-MS/MS)方法。样品加入内标环丙氟哌酸-D8和磷酸盐缓冲溶液(pH 7.0)后进行匀质并用乙腈超声提取,经正己烷脱脂后采用Waters Oasis MAX小柱净化,在Cloversil-C18柱上,以乙腈-0.05%三氟醋酸(体积比为25∶75)为流动相,采用多反应监测(MRM)模式,液相色谱-电喷雾质谱法测定。根据环丙氟哌酸和氘代内标物的定量离子质量色谱图的峰面积比值,采用内标法定量。结果表明,环丙氟哌酸和内标的定量离子峰面积比值与环丙氟哌酸浓度在0.1～50.0 μg/kg范围内呈现良好的线性关系,相关系数为0.9991,方法的定量检测限为0.1 μg/kg,回收率为92.5%～98.1%,相对标准偏差(RSD)小于4.3%。将该方法用于市场上10种鱼和贝类样品的检测,结果表明该法具有灵敏、准确的优点,完全满足残留分析的确证检测要求。     

气相色谱-质谱/质谱法检测蔬菜中的毒死蜱及其代谢物

建立了蔬菜中毒死蜱及其代谢物3,5,6-三氯-2-羟基吡啶（3,5,6-trichloro-2-pyridinol,TCP)的气相色谱-质谱/质谱分析方法。蔬菜样品采用丙酮提取,浓缩后TCP用N-甲基-N-叔丁基二甲基硅基三氟乙酰胺(MTBSTFA)衍生,再经氟罗里硅土固相萃取柱净化。采用三重四极杆质谱电子轰击多反应监测(MRM)模式测定。采用内标法对毒死蜱定量,方法的检出限为1 μg/kg,加标回收率为75.57%～106.41%,相对标准偏差(RSD)为8.33%～17.58%。采用外标法对TCP定量,方法的检出限为0.5 μg/kg,加标回收率为69.11%～108.43%,RSD为5.20%～19.42%。在2～100 μg/L范围内,两种被测物的线性关系良好（r＞0.99）。该方法可用于蔬菜中毒死蜱及其代谢物的检测。     

Coherent States and a Path Integral for the Relativistic Linear Singular Oscillator

The SU（1,1） coherent states for a relativistic model of the linear singular oscillator are considered. The corresponding partition function is evaluated. The path integral for the transition amplitude between SU（1,1） coherent states is given. Classical equations of the motion in the generalized curved phase space are obtained. It is shown that the use of quasiclassical Bohr Sommerfeld quantization rule yields the exact expression for the energy spectrum.     

Study on High-Temperature Spectra of Asymptotic Asymmetric-Top Molecule O3

The line intensities of 001-000 transition of the asymptotic asymmetric-top O₃ molecule at several temperatures are calculated by directly calculating the partition functions and regarding the rotationless transition dipole moment squared as a constant. The calculated values of the total internal partition sums (TIPS) are consistent with the data of HITRAN database with -0.61% at 296 K. The calculated line intensity data at 500 K and 3000 K are also in excellent agreement with the data in HITRAN database with less than 0.659% and 5.458% at 500 K and 3000 K, which provide a strong support for the calculations of partition function and line intensity at high temperature. Then we extend the calculation to higher temperatures. The line intensities and simulated spectra of ν₃ band of the asymptotic asymmetric-top O₃ molecule at 4000 and 5000 K are reported. The results are of significance for the studying of the molecular high-temperature spectrum including experimental measurements and theoretical calculations.     

单总体方差检验中一致最大势检验（UMPUT）临界值的研究

方差检验问题在实际生活中应用广泛,对于同一假设可能有不同的检验方法,这就涉及到检验方法的优劣性问题,本文就正态总体对单总体方差检验作了一些研究．对单总体问题,考虑H0：σ^2=σ0^2vsH1：σ^2≠σ0^2,通常采用的χ^2检验并不是无偏的,给出了无偏检验的临界值．将该无偏检验与常用的χ^2检验就势函数进行比较,指出当样本量n不大时二者是有差别的．