CALCULATION OF THE FINE STRUCTURE OF OXYGEN-LIKE IONS USING THE POLARIZATION POTENTIAL FUNCTION

We have calculated the forbidden transition energies and magnetic dipole transition probabilities of 2s²2p⁴(³P₁－³P₂) and 2s²2p⁴ (³P₀－³P₁) of oxygen-like isoelectronic sequences (Z=10－32) by a method of polarization potential correction. The transition energies show good agreement with experiment and are much better than the calculations in the literature. These results also illustrate that it is feasible to use the dipole expansion of the polarization potential to deal with some dynamic and non-dynamic effects in the central field approach. The relation of polarizability and cut-off radius with atomic number is discussed. We also give the fitted formula between the polarizability α₁ and atomic number Z as α₁=0.73429-9.56644×10^-4Z+7.43016×10^-5Z^{2-2.53298×10-6Z3+2.08306×10-8Z4.}     

HF(X1Σ+)的光谱跃迁精细结构的Dunham方法研究

用从头计算法QCISD/6-311++G**得到了HF(X1Σ+)的势能曲线,基于Dunham方法得到了HF(X1Σ+)的光谱常数,从而得到了(3→1,2→0)的泛频跃迁精细结构,计算值与实验值吻合较好。用几种不同的方法计算了HF(X1Σ+)的各阶力常数,其计算结果比较一致。     

SELF ASSEMBLY OF ABC TRIBLOCK COPOLYMER THIN FILMS ON A BRUSH-COATED SUBSTRATE

Self assemblies of ABC triblock copolymer thin films on a densely brush-coated substrate were investigated by using the self-consistent field theory.The middle block B and the coated polymer form one phase and the alternating phase A and phase C occur when the film is very thin either for the neutral or selective hard surface(which is opposite to the brushcoated substrate).The lamellar phase is stable on the hard surface when it is neutral and interestingly,the short block tends to stay on this hard surf...     

临界点附近的H2气体的状态方程

将Ｂｅｎｅｄｉｃｔ－Ｗｅｂｂ－Ｒｕｂｉｎ（ＢＷＲ）方程应用于Ｈ２气体,采用非线性最小二乘法,精选参与拟合的实验数据和初始参数,拟合出了适用于温度３０Ｋ－７００Ｋ、压强０．１ａｔｍ－１００．００ａｔｍ范围Ｈ２气体的有关参数,进而作了全部Ｐ－Ｖ－Ｔ回代计算,通过计算值与实验值的比较发现：Ｈ２气体温度在临界点附近（３０Ｋ－４０Ｋ）,压强达１００．００ａｔｍ和密度超过临界密度ρｃ的两倍时,ＢＷＲ方程仍能计     

LTQ-Orbitrap组合式高分辨质谱法快速筛查毛发中7种毒品及代谢物

采用超高压液相色谱-二维线性离子阱结合静电场轨道阱组合式高分辨质谱联用技术(Accela U HPLC/LTQ Orbitrap XL),建立了人毛发中吗啡、O~6-单乙酰吗啡、可待因、乙酰可待因、氯胺酮、去甲氯胺酮和美沙酮毒品及代谢物快速筛查方法。取毛发样品经表层清洗后冷冻研磨粉碎,置于硼酸盐缓冲液(pH 9.2)中超声90 min,离心取上清液,用Oasis HLB柱固相萃取制备。通过静电场轨道阱全扫描得到毒品及其代谢物的精确相对分子质量,同时进行7种毒品及其代谢物的快速筛查。高分辨率质谱可有效去除毛发基质干扰,毒品及其代谢物筛查检出限在0.001～0.02 ng/mg,在0.05～50 ng/mg范围内存在良好线性关系(r>0.9975);本方法平均加标回收率为76.1%～109.6%;日内及日间精密度RSD≤14.9%。本方法灵敏度高,样品制备简便,适用于常见毒品的快速筛查。     

测量激光聚变靶丸内燃料气体总量的对比状态法

推导了用对比参数表示的平衡蒸汽压力方程和平衡蒸汽密度方程，这些方程适用于D2在临界点以下的行为，计算表明，用对比状态计算露点温度下的蒸汽密度比露点法准确，用BWR方程计算充气压力比用理想气体方程合理。     

嵌段共聚物调控纳米粒子自组装的研究进展

嵌段共聚物和纳米粒子复合纳米材料具有优异的性能,在生物医药、光电材料、催化材料等领域具有很大的应用价值,已成为备受关注的研究热点.利用嵌段共聚物自组装能够形成特定形态的纳米结构聚集体,将纳米粒子选择性的分布和定位于嵌段共聚物聚集体中,可以改善纳米粒子的性能及其应用.本文综述了近年来实验上利用自组装制备嵌段共聚物-纳米粒子复合纳米材料的方法,并总结分析了影响纳米粒子在嵌段共聚物聚集体中的分布和定位的各种因素,包括纳米粒子的大小、形状及其表面化学.最后总结了嵌段共聚物-纳米粒子的自组装在理论模拟方面的研究.     

超高效液相色谱-四极杆飞行时间质谱法筛查尿液中150种药物与毒物

提出了超高效液相色谱-四极杆飞行时间质谱法(UHPLC-Q-TOF/MS^E)筛查尿液中150种药物与毒物的方法。尿液样品经液液萃取后,采用ACQUITY UPLC HSS C₁₈色谱柱分离,以不同体积比的含0.1%(体积分数)甲酸的乙腈溶液和5 mmol·L^-1甲酸铵溶液(pH 3.0)的混合液为流动相进行梯度洗脱,电喷雾离子源正离子全扫描模式筛查。根据化合物的保留时间、母离子和碎片离子信息鉴定150种化合物。结果表明,150种化合物中有13组同分异构体,基于不同的保留时间或独特的碎片离子,13组同分异构体中的10组可以成功地彼此区分;尿液中150种化合物的检出限(3S/N)为0.2～25.0μg·L^-1。68个代表性化合物的绝对基质效应为23.1%～119%,提取回收率为30.8%～115%。方法用于120个实际尿液案例的筛查分析,有10个样品呈阳性。     

The characteristics of doubly and triply charged ions C2^2＋, C2^2- and C2^3＋

Based on group theory and atomic and molecular reaction statics, this paper derives the possible electronic states of C^{2+}_2, C^{2-}_2 and C^{3+}_2, and their reasonable dissociation limits and determines their ground electronic states C^{2+}_2(X^3Π_u), C^{2-}_2(X^1Σ^+_g) and C^{3+}_2(X^4Σ^-_u) using quantum mechanical calculations at the level of QCISD/6-311G^*. All the potential energy curves of their ground states have both a minimum and a maximum, which are the so-called "energy trapped" molecules. This sort of potential maximum is chiefly due to Coulomb repulsion. We propose the perturbation effect of ionic charges, which is used to explain why the orbital degeneracy of diatomic ions may be removed. The characteristics of potential curves for diatomic ions are briefly described.     

Theoretical insights into the formation of thiolate-protected nanoparticles from gold (III) chloride

Reaction pathways for the formation of thiolate-gold nanoparticles are investigated by density functional theory (DFT) and a new mechanism upon solvent polarity and tetraalkylammonium is obtained. In solvents with high polarities, [Au(I)SR]_n polymers can be formed as the precursor of metal ions prior to the addition of a reducing agent; while a product of [Cl…AuCl(HSR)] is identified as the precursor in solvents with low polarities, such as toluene and chloroform. In addition, tetraalkylammonium also has an obvious effect on the reactions when it is used as a phase transfer agent in the two-phase synthesis. These findings offer a systematic analysis on the pathways to thiolate-stabilized nanoparticles and give a favorable explanation by comparison with those in an experimental system.