Structure and spectroscopic aspects of water‐halide ion clusters: A study based on a conjunction of stochastic and quantum chemical methods

In this article, we propose a stochastic search based method, namely genetic algorithm in conjunction with density functional theory to evaluate structures of water‐halide microclusters, with the halide ion being Cl^?, Br^?, and I^?. Once the structures are established, we evaluate the infrared spectroscopic modes, vertical detachment energies and natural population analysis based charges. We compare our results with available experimental and theoretical results. © 2012 Wiley Periodicals, Inc.     

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利用SOLPS和DINA程序,对偏滤器的数值模拟进行综合研究。结合HL-2M装置,针对偏滤器的结构优化、脱靶物理过程、偏滤器送气与抽气、垂直位移事件(VDE)等问题进行了模拟研究。分析了偏滤器靶板位形以及脱靶对偏滤器靶板热载荷的影响,研究了偏滤器的送气位置、送气速率、抽气速率等因素对于偏滤器性能的影响;同时,利用DINA程序对HL-2M装置的VDE过程进行了预测分析,并给出了HL-2M装置发生VDE过程的等离子体电流剖面变化,从而为HL-2M装置的偏滤器结构设计和分析提供输入数据。     

大麦紫黄素脱环氧化酶基因片段的克隆与分析

根据紫黄素脱环氧化酶基因(VDE)基因的保守序列设计引物,用RT-PCR的方法从大麦叶片总体RNA中克隆到VDE基因片段,测序结果显示其长度为 639bp,BLASTx比对显示与已发表的VDE基因有较高的同源性。Northern杂交表明VDE基因的表达水平成熟绿叶片中达到最高。     

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破裂诱发的Halo电流会流进内真空室结构,对偏滤器支撑结构有较大的破坏。通过安装在偏滤器支撑结构上的罗柯夫斯基线圈对EAST中Halo电流进行了研究。通过分析不同位置的Halo电流信号,发现这些Halo电流具有环向不对称性,环向不对称因子为2.5, 的最大值是0.65。这些结果对EAST真空室电磁载荷分析有着重要的意义。     

An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phase

We introduce a computationally efficient approach for calculating spectroscopic properties, such as ionization energies (IEs) in the condensed phase. Discrete quantum mechanical/molecular mechanical (QM/MM) approaches for spectroscopic properties in a dynamic system, such as aqueous solution, need a large sample space to obtain converged estimates, especially for the cases where particle (electron) number is not conserved, such as IEs or electron affinities (EAs). We devise a biased sampling technique based on an approximate estimate of interaction energy between the solute and solvent, that accelerates the convergence and therefore, reduces the computational cost significantly. The approximate interaction energy also provides a good measure of the spectral width of the chromophores in the condensed phase. This technique has been tested and benchmarked for (i) phenol, (ii) HBDI anion (hydroxybenzylidene dimethyl imidazolinone), and (iii) thymine in water. © 2017 Wiley Periodicals, Inc.     

HL-2M偏滤器的综合模拟技术初步研究

利用SOLPS和DINA程序,对偏滤器的数值模拟进行综合研究。结合HL-2M装置,针对偏滤器的结构优化、脱靶物理过程、偏滤器送气与抽气、垂直位移事件(VDE)等问题进行了模拟研究。分析了偏滤器靶板位形以及脱靶对偏滤器靶板热载荷的影响,研究了偏滤器的送气位置、送气速率、抽气速率等因素对于偏滤器性能的影响;同时,利用DINA程序对HL-2M装置的VDE过程进行了预测分析,并给出了HL-2M装置发生VDE过程的等离子体电流剖面变化,从而为HL-2M装置的偏滤器结构设计和分析提供输入数据。     

Structures and electron affinity of XO30,−, XOF40,− and XO2F20,− (X = P,As, Sb,Bi): a theoretical study of novel superhalogen formulae and exceptions of superhalogen formulae

Most superhalogen species are in the form of oxides or halides. To enrich the family of superhalogen species, herein, we investigated the structures and electron affinity (EA) values of higher group 15 elements (X = P, As, Sb, Bi) oxyfluoride species XO₃^0,?, XOF₄^0,? and XO₂F₂^0,?, at the CCSD(T)/aug-cc-pVTZ-pp &; aug-cc-pVTZ //B3LYP/aug-cc-pVTZ-pp &; aug-cc-pVTZ levels (aug-cc-pVTZ-pp for X = Sb and Bi). Some oxyfluoride species, i.e., PO₂F₂^0,?, AsO₂F₂^0,?, SbO₂F₂^0,?, POF₄^0,?, AsOF₄^0,?, SbOF₄^0,? and BiOF₄^0,?, were found to possess higher EA (VDE: 5.0–6.2 eV; ADE: 4.5–5.5 eV) than halogens (F: 3.4 eV; Cl: 3.6 eV). Thus, we recommended that the oxyfluorides in the form of XO₂F₂^0,? and XOF₄^0,? should be considered as potential superhalogens, which have not been considered previously. Surprisingly, we showed that BiO₃ and BiO₂F₂, in superhalogen formulae, possess a high vertical detachment energy (VDE) yet a low adiabatic detachment energy (ADE). This is in marked contrast to the previously reported superhalogens, which generally contain both the high VDE and high ADE values. It is the first report about exceptions of superhalogen formulae. These findings revealed that for the analogous main-group compounds with the same structural formula, the difference in the metallic property of the core element could lead to the significant difference in the ground structures of either the anionic or neutral structures, which would result in the much differed superhalogen features.