Extensive spectroscopic calculations on 12 low-lying electronic states of AlN molecule including transition properties

Using the CASSCF method followed by the internally contracted MRCI approach in combination with the correlation-consistent basis sets, the potential energy curves (PECs) are calculated for the X³Π, A³Σ^-, B³Σ⁺, C³Π, E³Δ, a¹Σ⁺, b¹Π, c¹Δ, d¹Σ⁺, e¹Π, 2³Σ^? and 3³Σ^? electronic states of AlN molecule for internuclear separations from 0.1 to 1.0 nm. All the electronic states correlate to the three dissociation channels, Al(²P_u) + N(⁴S_u), Al(²P_u) + N(²D_u) and Al(²P_u) + N(²P_u). Of these 12 electronic states, only the 2³Σ^? possesses the double well. The PECs determined by the internally contracted MRCI approach are corrected for size-extensivity errors by means of the Davidson correction. The convergent behavior of present calculations is observed with respect to the basis set and level of theory. The effect of core-valence correlation and scalar relativistic corrections on the spectroscopic parameters is discussed. Scalar relativistic correction calculations are performed by the third-order Douglas-Kroll Hamiltonian approximation at the level of cc-pVTZ basis set. Core-valence correlation corrections are included with a cc-pCVTZ basis set. All the PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are evaluated by fitting the first ten vibrational levels when available, which are obtained by solving the ro-vibrational Schrödinger equation with the Numerov’s method. The spectroscopic parameters are compared with those reported in the literature. Excellent agreement is found between the present results and the measurements. Analyses show that the spectroscopic parameters reported in this paper can be expected to be reliably predicted ones. The Franck-Condon factors and radiative lifetimes of the transitions from the A³Σ^?, B³Σ⁺, C³Π, a¹Σ⁺ and b¹Π electronic states to the ground state are calculated for several low vibrational levels, and some necessary discussion has been made.     

Quantum confinement in graphene quantum dots

By performing density functional theory calculations, we studied the quantum confinement in charged graphene quantum dots (GQDs), which is found to be clearly edge and shape dependent. It is found that the excess charges have a large distribution at the edges of the GQD. The resulting energy spectrum shift is very nonuniform and hence the Coulomb diamonds in the charge stability diagram vary irregularly, in good agreement with the observed nonperiodic Coulomb blockade oscillation. We also illustrate that the level statistics of the GQDs can be described by a Gaussian distribution, as predicted for chaotic Dirac billiards.

     

凝胶渗透色谱-气相色谱质谱法测定：花生中6种除草剂农药残留

建立了凝胶渗透色谱一气相色谱质谱（GPC～GC=MS）法测定花生中6种除草剂（氟乐灵、异恶草酮、甲草胺、二甲戊乐灵、乙氧氟草醚、喹禾灵）农药残留的方法。样品经乙腈提取,氨基固相萃取柱和凝胶渗透色谱净化,在选择离子扫描（SIM）模式下进行气相色谱质谱法测定,外标法定量。6种除草剂浓度在0．02-1．00mg／L范围内与色谱峰面积呈良好的线性,线性相关系数为O．9949～0．9998,添加回收率为77．8％-101．6％,测定结果的相对标准偏差为4．4％～11．4％（月=5）,方法的检出限为0．1～1．3μg／kg。     

对土壤及玉米植株中均三氮苯类除草剂的残留分析

土壤或玉米植株样品用Ｖ（甲醇）∶Ｖ（乙腈）＝１∶１提取,提取液用石油醚净化后,浓缩液过Ｃ１８小柱净化,最后用Ｎｏｖａ－ＰａｋＣ１８柱进行ＨＰＬＣ分析。回收率：氰草津为８２．４％～９９．８％,莠去津为８５．６％～１０２．３％,西草净为８９．１％～１０８．４％。     

Synthesis and Characterization of a Novel,Mesoporous Organosilica with Additional Cyclodextrin‐Based Micropores

Summary: A novel mesoporous organosilica with additional cyclodextrin‐based micropores has been synthesized from tetraethoxysilane (TEOS) and cyclodextrin‐based silane monomer precursors and triblock PEO‐PPO‐PEO (poly(ethylene oxide)‐poly(propylene oxide)‐ poly(ethylene oxide)) copolymer P123 as the structure‐directing template with the aid of sodium chloride and the supramolecular assembly of cyclodextrins with P123.

The synthesis of CD‐Si‐2%.     

中子诱发12C反应的理论计算与分析

利用统一的Hauser–Feshbach理论和角动量相关的激子模型,以中子诱发¹²C反应为例,研究了轻核反应的反应机制和轻核反应的特点,并进行了理论计算,同时与实验数据进行了比较.     

旅游目的地形象清晰度及测评方法——以西安为例

基于图像学理论进一步阐释了旅游目的地形象的内涵和形成过程,提出了旅游目的地形象清晰度概念,以及形象清晰度测评指标体系,并以老牌旅游城市西安为案例地,对不同群体旅游者心目中的西安旅游形象清晰度进行了测评.研究表明：（1）旅游目的地形象是旅游者通过视觉、听觉等感觉器官,主动或被动地接收旅游目的地各种旅游信息,并在大脑已有的认知水平下,对所获取的旅游信息进行组合、拼接以及评价形成的目的地心理认知“图像”.（2）旅游者个体之间和群体之间均存在目的地形象清晰度差异.旅游者了解目的地的信息类型越多样、内容越丰富,目的地形象清晰度越高.反之,则清晰度越低.旅游目的地形象清晰度可划分为要素清晰度、维度清晰度和整体清晰度3种类型.（3）旅游目的地形象清晰度与O-D对距离有关.（4）旅游目的地形象清晰度可以用旅游目的地形象描述词汇的频率、多样性指数及词汇网络中心性指标等进行测评.     

A new asymmetric anthracene derivative with high mobility

An asymmetric anthracene derivative(4-HDPA) was designed and synthesized. With the optimization of proper scenario of fabrication process, top-contact thin film devices based on 4-HDPA exhibit mobility as high as 3.59 cm~2 V~(–1) s~(–1), while its singlecrystal devices exhibit mobility as high as 5.12 cm~2 V~(–1) s~(–1), which is higher than the symmetrical counterpart of 4-HDPA in both single-crystal and thin film devices.     

Chiral magnetic effect in isobar collisions from stochastic hydrodynamics

We studied the chiral magnetic effect in AuAu, RuRu, and ZrZr collisions at \begin{document}$\sqrt{s_{{NN}}}=200\;{\rm{GeV}}$\end{document}. The axial charge evolution was modeled with stochastic hydrodynamics, and geometrical quantities were calculated with the Monte Carlo Glauber model. By adjusting the relaxation time of the magnetic field, we found our results are in good agreement with background subtracted data for AuAu collisions at the same energy. We also made predictions for RuRu and ZrZr collisions. We found a weak centrality dependence on initial chiral imbalance, which implies that the centrality dependence of chiral magnetic effect signals results mainly from the effects of the magnetic field and volume factor. Furthermore, our results show an unexpected dependence on system size. While the AuAu system has larger chiral imbalance and magnetic field, it was observed to have a smaller signal for the chiral magnetic effect due to the larger volume suppression factor.