Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1∏ of 7LiH

The reasonable dissociation limit of the second excited singlet state B¹∏ of ⁷LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B¹\Pi state are calculated using a symmetry-adapted-cluster configuration--interaction method in full active space. The whole potential energy curve for the B¹∏ state is obtained over the internuclear distance ranging from about 0.10nm to 0.54nm, and has a least-square fit to the analytic Murrell--Sorbie function form. The vertical excitation energy is calculated from the ground state to the B¹∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B¹∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.     

WO3/ZrO2固体强酸催化剂上异丁烷-丁烯烷基化反应研究(Ⅰ)--钨负载量和焙烧温度的影响

制备了系列 WO3/ Zr O2 固体强酸催化剂 ,用 XRD,DTA-TG,H2 -TPR,Raman光谱和酸性测定等方法测定其晶型结构、表面状态和酸性 .结果表明 ,WO3/ Zr O2 中的 Zr O2 基本以 T晶相存在 ,WO3对稳定 T晶相有重要作用 ,样品具有较大的表面积 .分散于 Zr O2 表面上的 WO3主要以单层分散和析出的 WO3晶粒形式存在 ,部分可能与 Zr O2 作用形成 Zr— O—W键并起强酸作用 .研究了各种实验条件下的异丁烷 -丁烯烷基化反应 .与其它固体酸相比 ,具有较高的起始活性和 i-C08选择性 ,且与酸强度和酸量有较好的对应关系     

振型归一化对梁结构柔度曲率损伤指标的影响

结构柔度矩阵需由质量矩阵归一化振型获得,而质量矩阵归一化振型难以直接测得,限制了柔度曲率类损伤指标的应用。为分析振型归一化方法对梁结构柔度曲率类损伤指标的影响,根据梁结构的刚度、弯矩和位移曲率的关系,建立了均布荷载作用下结构损伤前后位移曲率与损伤程度的理论表达式,实现定量分析均匀荷载面曲率结构损伤程度。提出P-范数振型归一化方法,通过均匀荷载面曲率指标推导了振型质量矩阵归一化系数差x_α与损伤程度的关系。以三跨连续梁算例对理论进行了验证,结果表明,损伤程度定量指标效果良好,不同P-范数振型归一化方法下,损伤程度的偏差可由2x_α估算;2-范数振型归一化方法的损伤识别结果与质量矩阵振型归一化结果最接近,故当无法获得质量矩阵归一化振型时,可采用2-范数归一化振型代替。     

饮料中4种人工合成甜味剂同时测定的超高效液相色谱快速检测方法

建立了采用超高效液相色谱同时测定饮料中4种甜味剂(安赛蜜、糖精钠、甜味素、纽甜)的方法。样品经简单的预处理后,通过ACQUITY UPLCTM BEH C18色谱柱分离,以乙腈-20 mmol/L磷酸二氢钠水溶液为流动相进行梯度洗脱,于220 nm波长下紫外检测。一次进样分析仅需6 min。4种甜味剂在0.5～20.0 mg/L范围内的线性关系良好,在加标水平为1,10和20 mg/L时,被测物的回收率为80.5%～95.2%,相对标准偏差为0.50%～8.7%。     

用面垒探测器测定n型硅中少数载流子的扩散长度

当α粒子穿入Au-Si面垒探测器的扩散区时,其产生的非平衡少数载流于扩散到势垒边界而被收集,因此在探测器两端有一输出脉冲。本文从理论上计算了扩散区中的收集效率,获得了收集效率和扩散长度的函数关系。另外将实验上测定的收集效率与理论加以比较,从而确定少数载流子的扩散长度。 关键词：     

Supersymmetric invariance and universal central extensions of lie supertriple systems

In this article, we discuss some properties of a supersymmetric invariant bilinear form on Lie supertriple systems. In particular, a supersymmetric invariant bilinear form on Lie supertriple systems can be extended to its standard imbedding Lie superalgebras. Furthermore, we generalize Garland's theory of universal central extensions for Lie supertriple systems following the classical one for Lie superalgebras. We solve the problems of lifting automorphisms and lifting derivations.     

Phase Transition and High Piezoactivity of Sb Doped （Na0.53K0.435Li0.035）Nb0.94Ta0.06 O3 Lead-Free Ceramics

Lead-free piezoelectric ceramics with the composition of （Na0.53K0.435Li0.035）Nb0.94Ta0.06 O3 （NKLNST） axe synthesized by a conventional solid-state sintering process. An MPB-like region between orthorhombic and pseudocubic phases is found in this system. The density, piezoelectric and dielectric properties axe enhanced greatly in this region. A composition （Na0.53K0.435Li0.035）（Nb0.94Ta0.06）O3 is found to have excellent electrical properties： d33 = 320pC/N, kp= 49% and kt =43%, as well as relatively low loss, tan δ=4.2%, and high relative density higher than 96%, which indicate that this ceramics is a promising lead-free piezoceramics replacing for lead zirconate titanate.     

饮料中4种人工合成甜昧剂同时测定的超高效液相色谱快速检测方法

建立了采用超高效液相色谱同时测定饮料中4种甜味剂(安赛蜜、糖精钠、甜味素、纽甜)的方法.样品经简单的预处理后,通过ACQUITY UPLCTM BEH C18色谱柱分离,以乙腈-20 mmol/L磷酸二氢钠水溶液为流动相进行梯度洗脱,于220 nm波长下紫外检测.一次进样分析仅需6 min.4种甜味剂在0.5～20.0 mg/L范围内的线性关系良好,在加标水平为1,10和20 mg/L时,被测物的回收率为80.5%～95.2%,相对标准偏差为0.50%～8.7%.     

中温沥青超声萃取物的热解特性与分子结构间关联性的FTIR解析

沥青分子结构和沥青热转化行为的调控是制备高品质沥青基炭材料的关键.为进一步明晰沥青热解行为与沥青分子结构间的关联性,选用8种有机溶剂对中温沥青(AGM P)在常温下进行超声萃取处理得到8种萃取物.利用PeakFit v4.12软件对各种萃取物的红外光谱吸收峰700～900,1000～1800,2800～3000和300...     

钡修饰Ir/SiO2催化剂对氨分解促进作用的研究

研究了浸渍法制备的Ba修饰S iO2担载型铱(Ir)基催化剂(Ba-Ir/S iO2)在氨催化分解模型反应的作用。结果表明Ba的添加显著提高了催化剂的活性和稳定性。采用H2-TPR和H2-TPD对Ba-Ir/SiO2进行分析和研究,结果显示助催化剂Ba和活性催化组分Ir之间发生了强相互作用。Ba-Ir/SiO2在氨催化分解模型反应中的主要活性物种是零价态的Ir。