对称陀螺分子NH3的高温谱线强度研究

在直接计算分子配分函数的基础上,将无转动跃迁偶极矩平方近似为一常数,计算了对称陀螺分子NH₃ 0300 a—0000 s跃迁在高温下的线强度.在296K,计算的分子总配分函数与HITRAN数据库的结果符合很好,只有0.19%的百分误差.计算的跃迁线强度在2000 K和3000K的高温与HITRAN数据库的结果也符合相当好,最大百分误差分别为-0.65%和-1.77%.这就表明分子配分函数和线强度的高温计算是可靠的.在此基础上,计算被扩展到更高温度,报道了对称陀螺分子NH_{3< 关键词： 高温光谱 对称陀螺分子 配分函数 氨}     

Optical focusing feature of single element in 128×128 elements electrically controllable cylindrical liquid crystal lens array

<正>A 128×128 elements cylindrical liquid crystal(LC) lens array with electrically controllable focal length is proposed.The cylindrical LC lens array uses transparent indium tin oxide(ITO) films as electrode,avoiding to affect the optical path operating in the voltage-off status.As the top electrode of the cylindrical LC lens array contacts with LC,the operation voltage root-mean-square(RMS) amplitude can be as low as 1.4 V and the response time is about 20-30 ms.The special optical focusing feature of the cylindrical LC lens array is got.And the focal length of this array is about 60-450μm.     

Circulation times of hepatocellular carcinoma cells by in vivo flow cytometry

Hepatocellular carcinoma （HCC） may metastasize to many organs. The survival rate is almost zero for metastatic HCC patients. Molecular mechanisms of HCC metastasis need to be understood better and new therapies must be developed. We have developed the ＂in vivo microscopy＂ to study the mechanisms that govern liver tumor cells spreading through the microenvironment in vivo. A recently developed ＂in vivo flow cytometer＂ combined with real-time confocal fluorescence imaging is used to assess spreading and the circulation kinetics of liver tumor cells. We measure the depletion kinetics of two related human HCC cell lines, high-metastatic HCCLM3 cells and low-metastatic HepG2 cells, which are from the same origin and obtained by repetitive screenings in mice. More than 60% of the HCCLM3 cells are depleted within the first hour. Interestingly, the low-metastatic HepG2 cells possess noticeably slower depletion kinetics. In comparison, less than 40% of the HepG2 cells are depleted within the first hour. The differences in depletion kinetics might provide insights into early metastasis processes.     

NH3(H2O)4稳定结构的理论研究

先构建氨水团簇的模型势,并计算得到NH3(H2O)4的模型势异构体,从中选取稳定性较好的异构体作为初始结构,分别利用密度泛函方法和二级微扰理论在6-31G(d)和6-311++G(d,p)基组水平上逐级进行结构优化、频率和单点能计算.发现包括第2和第3稳定结构等12种新异构体;NH3(H2O)4的五边形环状结构的稳定性最好;这种极性混合分子簇的偶极矩大小和包含的氢键数都与结构的稳定性无必然联系.     

深切怀念我的导师——魏荣爵院士

<正>今年4月6日魏先生与世长辞,至今已近4个月,但他的音容笑貌还时时刻刻出现在我的眼前,在此以沉痛心情来回忆和怀念魏先生。魏先生于1916年生于湖南     

Accurate One-Centre Method for Hydrogen Molecule Ions in Strong Magnetic Field

An accurate one-centre method for the hydrogen molecule ion is tested. The slow convergence and singularities at the nuclear positions that are problems in the general one-centre method axe solved well by employing the optimal radial and angular B-spline basis. Therefore, the accuracy of the one-centre method is improved observably. For the ground state of the H2^＋ in the free field, 7 ×10^-8 accuracy is obtained, which rivals the best one-centre calculation before. As a test, the nuclear distances and the total energies of the 1σ g,u, 1πu, 1δ9,u and 2σg states of the H2^＋ for the magnetic field strength B = 1 a.u. are also obtained. Compared to other results, five-digit accuracy at least can be arrived even for the antibonding states 1σu and 1σu, whose equilibrium distances R is very large.     

活性艳蓝稀土染料的研制

本文以活性艳蓝和稀土为原料,制备了活性艳蓝稀土染料,并研究了稀土离子的种类、稀土盐的种类以及稀一等对染料性能的影响。用目视分光光度法测定了染料的上色率和固色率。     

S2激光器的发展

本文回顾硫双原子分子激光器的发展历史,通过借鉴已有激光器件在设计上积累的成功经验和存在的不足之处,提出一种新型可拆卸式横向脉冲快放电S₂激光管的设计方案,并给出此激光管设计的截面图和立体图。     

共聚物混溶性热力学-分子内排斥作用与附加共聚焓

基于聚合物分子间物理相互作用和统计平均场理论,引入附加共聚焓定义,使聚合物分子间的作用得到量化,同时推导出二元共混体系相互作用参数和三元共混体系混合焓关系式.利用所导出的公式解释一些常见聚合物共混体系和增溶体系.导出的关系式很好地解释了聚合物的热力学混溶性,但不能解释聚合物共混增溶作用.