Reciprocal adjustment of approximate coupled cluster and configuration interaction approaches

The linear version of the externally corrected coupled cluster method with singles and doubles (ecLCCSD), the recently proposed coupled cluster corrections to the multireference configuration interaction (ccMRCI) energies, and the so‐called self‐consistent, size‐consistent [(SC)²] approaches, which are designed to correct for the dynamic correlation effects and the size inconsistency of the MRCI energies, are analyzed and compared using several illustrative examples, including the dissociation of a triple‐zeta (TZ) model of the N₂ molecule. It is emphasized that the exponential cluster ansatz for the wave function is the basis of all these approaches, and appropriate cluster analysis of the MRCI wave function is the key step for both ecLCCSD and ccMRCI. The contributions from the orthogonal complement of the MRCI space, which can be generated by relying on such a cluster analysis, are responsible for a substantial part of the missing correlation energy. The ecLCCSD approach seems to represent a particularly attractive alternative to other highly accurate methods for the calculation of the ground‐state energy in the presence of quasidegeneracy, both due to its efficiency and affordability. It may in fact be regarded as a simple alternative to the iterative reduced multireference (RMR) CCSD method. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 693–703, 2000     

电感耦合等离子体质谱(ICP-MS)法测定谷类产品中8种重金属元素

为建立大批量谷类产品中重金属元素的快速检测方法,采用快速消解法,样品于聚丙烯刻度离心管中经硝酸消解,用电感耦合等离子体质谱仪同时检测Pb、Cd、Cr、Cu、Zn、Ni、As、Hg等8种重金属元素含量。研究了消解酸用量及消解时间对结果的影响,并优化了仪器工作参数。研究结果表明,样品在120℃消解1 h后直接定容测定,各元素在实验浓度范围内线性良好,相对标准偏差RSD值1.1%～7.2%,Pb、Cd、Cr、Cu、Zn、Ni、As、Hg各元素的方法检出限分别为0.02、0.000 3、0.03、0.02、0.08、0.01、0.002和0.000 4 mg/kg。试剂用量少、简便、快捷、准确性好,适用于电感耦合等离子体质谱法定量检测稻米、小麦、玉米等谷类产品中重金属元素的含量。     

一种几何大变形下的非线性气动弹性求解方法

非线性气动弹性的时域求解中, 涉及到非线性的流体动力学(CFD)和非线性的结构动力学(CSD)耦合问题. 基于Co-rotational理论, 推导了三维壳单元几何非线性下的切线刚阵和内力公式, 针对推进过程中的能量守恒, 引入预估-校正推进格式, 发展了一种近似能量守恒的非线性动态响应算法; 基于1/2时间步的交错耦合格式, 结合带有几何守恒律的双时间推进求解雷诺平均N-S方程的求解器, 发展了非线性气动弹性求解的高精度耦合格式. 通过结构几何大变形下的静力和动力分析验证了所发展的结构非线性求解器, 并通过AGARD445.6机翼的非线性气动弹性响应分析, 说明了所发展耦合求解方法的实用性.      

变系数KdV方程组的精确解

将Jacobi椭圆正弦函数展开法与Jacobi椭圆余弦函数展开法引入到变系数KdV方程组的求解中,得到了三组类周期波解．这些解析解在一定条件下退化为类孤波解．     

Recent Achievements in Sample Introduction Systems for Use in Chemical Vapor Generation Plasma Optical Emission and Mass Spectrometry: From Macro- to Microanalytics

Abstract

Chemical vapor generation (CVG) offers several significant advantages for analyses, including efficient matrix separation, which often leads to a reduction of interferences and better detection limits; high transport efficiency of analyte into the atomic spectroscopic detector; in some cases, high selectivity to permit differentiation of chemical species of a particular element and enable use of gas-phase separation methods for speciation of some elements.

The development of CVG techniques from a Marsh test (arsine generation) to a recent device combining vapor generation with multichannel sample introduction systems and separation or preconcentration techniques at the macro- and microscale for use in optical emission and mass spectrometry is reviewed.     

Characteristics of dual-frequency capacitively coupled SF_6/O_2 plasma and plasma texturing of multi-crystalline silicon

Due to it being environmentally friendly, much attention has been paid to the dry plasma texturing technique serving as an alternative candidate for multicrystalline silicon(mc-Si) surface texturing. In this paper, capacitively coupled plasma(CCP) driven by a dual frequency(DF) of 40.68 MHz and 13.56 MHz is first used for plasma texturing of mc-Si with SF6/O2gas mixture. Using a hairpin resonant probe and optical emission techniques, DF-CCP characteristics and their influence on mc-silicon surface plasma texturing are investigated at different flow rate ratios, pressures, and radio-frequency(RF)input powers. Experimental results show that suitable plasma texturing of mc-silicon occurs only in a narrow range of plasma parameters, where electron density n9e must be larger than 6.3 × 10cm-3and the spectral intensity ratio of the F atom to that of the O atom([F]/[O]) in the plasma must be between 0.8 and 0.3. Out of this range, no cone-like structure is formed on the mc-silicon surface. In our experiments, the lowest reflectance of about 7.3% for mc-silicon surface texturing is obtained at an [F]/[O] of 0.5 and ne of 6.9 × 109cm-3.     

基于CCD的侧向散射激光雷达信号提取方法

后向散射激光雷达是探测大气气溶胶空间分布的强有力手段,但由于盲区和过渡区的存在,限制了它在近距离段的探测范围和精度。基于电荷耦合器(CCD)的侧向散射激光雷达可实现近距离段气溶胶信号的连续探测,且探测精度较高。分析了侧向散射激光雷达中干扰光和背景光的特点,找到了减少它们的方法。分析了激光在大气中产生侧向散射光的特点,找到了同一距离处侧向散射光的叠加方法。应用Matlab编程实现了对信号的自动提取,并与后向散射激光雷达信号进行了实验比对,结果表明该信号提取方法是可靠的、可行的。     

微波灰化-高效液相色谱-电感耦合等离子体质谱(ICP-MS)法测定茶叶中的铬酸铅

为了准确测定茶叶中铬酸铅的含量,为市场监管提供判断依据,本文建立了微波灰化-高效液相色谱-电感耦合等离子体质谱仪测定茶叶中铬酸铅的方法。茶叶样品经微波灰化仪在500 ℃的条件下,灰化50 min后,用0.25 mol·L-1的NaOH和0.14 mol·L-1的Na2CO3混合碱性提取液在90 ℃-95 ℃温度下不间断搅拌提取10 min,提取液经色谱柱分离后,用ICP-MS测定52Cr。研究表明该方法在5.00 μg·L-1-500 μg·L-1范围内,线性良好,相关系数为0.9998,方法检出限低至2.5 mg·kg-1,三水平加标回收率为91.30 %～95.33 %,精密度在1.14 %～1.99 %之间。与电炉灼烧茶叶相比,微波灰化茶具有检出限低,精密度高,准确度良好等特性,能够满足茶叶中铬酸铅的测定。 关键词 微波灰化;高效液相色谱-电感耦合等离子体质谱法;铬酸铅;茶叶     

求解耦合Schr(o)dinger方程组的数值逼近算法

对耦合Schr(o)dinger方程组提出一个非耦合的线性化差分格式并对其进行分析.证明格式保持原方程组的守恒律,在先验估计的基础上证明格式依L2模的绝对稳定性和无条件二阶收敛性.对孤波碰撞的各种现象进行模拟.     

G-Protein Coupled Receptors in Human Sperm: An In Silico Approach to Identify Potential Modulatory Targets

G protein-coupled receptors (GPCRs) are involved in several physiological processes, and they represent the largest family of drug targets to date. However, the presence and function of these receptors are poorly described in human spermatozoa. Here, we aimed to identify and characterize the GPCRs present in human spermatozoa and perform an in silico analysis to understand their potential role in sperm functions. The human sperm proteome, including proteomic studies in which the criteria used for protein identification was set as <5% FDR and a minimum of 2 peptides match per protein, was crossed with the list of GPCRs retrieved from GLASS and GPCRdb databases. A total of 71 GPCRs were identified in human spermatozoa, of which 7 had selective expression in male tissues (epididymis, seminal vesicles, and testis), and 9 were associated with male infertility defects in mice. Additionally, ADRA2A, AGTR1, AGTR2, FZD3, and GLP1R were already associated with sperm-specific functions such as sperm capacitation, acrosome reaction, and motility, representing potential targets to modulate and improve sperm function. Finally, the protein-protein interaction network for the human sperm GPCRs revealed that 24 GPCRs interact with 49 proteins involved in crucial processes for sperm formation, maturation, and fertilization. This approach allowed the identification of 8 relevant GPCRs (ADGRE5, ADGRL2, GLP1R, AGTR2, CELSR2, FZD3, CELSR3, and GABBR1) present in human spermatozoa that can be the subject of further investigation to be used even as potential modulatory targets to treat male infertility or to develop new non-hormonal male contraceptives.