不同算法原子电荷下的~1J_(CH)理论计算

用一种计算直接键连原子核自旋耦合常数的半经验公式,结合量子化学计算得到的32种有机分子稳定几何构型的7种不同算法下的原子电荷,探究原子电荷算法的不同对1JCH理论计算的影响,拟合出基于7种原子电荷的耦合常数计算公式,并利用拟合公式对5种分子进行了检验.计算结果表明拟合的32种分子及检验的5种分子的耦合常数的计算值均与实验值较好的符合,拟合得到的基于7种原子电荷的计算公式均可以对其他分子体系的耦合常数进行预测.另外,计算结果同样显示原子电荷算法的不同对1JCH理论计算值有一定的影响却不显著,其中基于电荷均衡方法电荷(QEq)得出的耦合常数计算值与实验值的偏差较其它6种原子电荷的小,结果更可靠.     

Investigation of neutron induced reactions on ^23Na by using Talys1.4

The neutron induced reactions on ^23Na are investigated by using the Talys1.4 program. The calculated results for the ^23Na（n, 2n）22Na reaction are found to agree with the experimental results. The cross sections of the residues of the（n, n）,（n, γ）,（n, p）, and（n, np） channels in the reactions are presented, and at the same time, the neutron induced reactions on22 Ne are also investigated.     

利用Adobe Audition 1.5测重力加速度

介绍了利用声学处理软件Adobe Audition 1.5 记录小球自由落体运动的时间,再通过直线运动公式计算重力加速度的方法.该方法可以将运动时间精确到0.001 s, 从而能够更精确地计算出重力加速度.     

MEND——-—个计算250 MeV以下中重核数据的程序(英文)

基于球型光学模型、 预平衡发射和Hauser Feshbach统计等理论, 编制了MEND程序（Medium Energy Nuclear Data）, 该程序适用于中重原子核在入射粒子能量低于250 MeV的中低能区的全套核数据计算。对于中子和质子在250 MeV以下诱发的核反应, 其全截面、 反应截面、 弹性散射微分截面、 双微分截面和能谱等理论计算值与相应的实验值基本一致。MEND是计算中低能核反应的基础程序, 在我国已被广泛用于核数据计算及建立中能核数据库Based on the spherical optical model, pre equilibrium statistical theory, and Hauser Feshbach theory, etc., the code MEND (Medium Energy Nuclear Data) is written for calculating the complete set of nuclear data of medium heavy nuclei in medium low energy region (≤250 MeV). For the reactions induced by neutron and proton below 250 MeV, the total cross sections, reaction cross sections, elastic scattering differential cross sections, double differential cross sections and energy spectra, etc. calculated by the code MEND, generally agree with those corresponding experimental data. MEND is a foundational program for nuclear reaction in medium low energy region and is wildely used for nuclear data calculation and establishing ENDF/B6 format files of medium low energy region in China.     

Recent progress of computational investigation on anode materials in Li ion batteries

Computations have been widely used to explore new Li ion battery materials because of its remarkable advantages. In this review, we summarize the recent progress on computational investigation on anode materials in Li ion batteries. By introducing the computational studies on Li storage capability in carbon nanotubes, graphene, alloys and oxides, we reveal that computations have successfully addressed many fundamental problems and are powerful tools to understand and design new anode materials for Li ion batteries.     

Semiclassical calculation of the recurrence spectra of He Rydberg atom in perpendicular electric and magnetic fields

Closed orbit theory is a semiclassical technique for explaining the spectra of Rydberg atoms in external fields. By developing the closed orbit theory from two degrees of freedom to three non-separable degrees of freedom, we calculated the recurrence spectra of He Rydberg atom in perpendicular electric and magnetic fields. The closed orbits in the corresponding classical system have also been obtained. Fourier transformed spectra of He atoms have allowed direct comparison between the resonance peaks and the scaled action values of closed orbits, whereas the nonhydrogenic resonance can be explained in terms of the new orbits created by the core scattering. The semiclassical result is in good agreement with the quantum spectra, which suggests that our method is correct.     

N-(1-H-苯并三唑基-3-氧)-(E)-3-甲氧基-巴豆酸酰胺的合成、晶体结构及量子化学计算

以(E)-3-甲氧基-巴豆酸和1-羟基苯并三唑为原料合成了标题化合物,通过~1H NMR等进行了表征,并通过XRD衍射测定了晶体结构,晶体属于单斜晶系,P2_1/c空间群。晶胞参数为a=1.4001(3)nm,b=1.0014(2)nm,c=1.5699(3)nm,α=90°,β=100.13(3)°,γ=90°,D+x=1.429g/cm~3,Z=8,F(000)=976,μ=0.11mm~(-1),最终偏差因子R_1=0.063,ωR_2=0.141。使用Gaussian 03程序,用量子化学中的密度泛函理论(DFT),在B3LYP/6-311G(d,p)基组下计算了该化合物的优化结构参数、电荷分布、分子总能量。算得的键长键角数据和单晶衍射数据相符合。结果表明计算得到的分子几何优化结构可靠,所用的计算方法可靠。     

盐酸氯丙嗪1H NMR、 13C NMR谱的归属及结构表征

通过运用¹H-¹H COSY(¹H-¹H COrrelation SpectroscopY)、TOCSY(TOtal Correlation SpectroscopY)、HSQC(Heteronuclear Single Quantum Correlation)、HMBC (Heteronuclear Multiple Bond Correlation)、NOESY(Nuclear Overhauser Enhancement SpectroscopY)等多种二维核磁技术,对盐酸氯丙嗪（Chlorpromazine hydrochloride CPZ· HCl）在CDCl₃、CD₃COCD₃和D₂O三种溶剂中的¹H、¹³C NMR谱进行了准确归属（重点集中于谱峰重叠程度较高的芳香族区域）．实验表明：杂环上N与苯环存在部分共轭;在CDCl₃、CD₃COCD₃中,侧链卷曲至芳环上方处于屏蔽区,且侧链上N为较稳定的四面体构型;比较了CPZ· HCl在不同溶剂与浓度下的¹H NMR谱的变化,对文献中其核磁共振谱（特别是芳香区的谱峰）归属的争议作了解释．量子化学计算结果与实验结果相吻合．     

Electronic,Vibrational, and Superconducting Properties of High-Pressure Metallic SiH4： ab initio Calculations

We extensively explore the experimentally proposed metallic structure of hcp P63 for the hydrogen rich compound, SiH4. It is found that the lattice dynamic of this structure is severely unstable. By freezing the soften mode, an orthorhombic Pbcn structure is discovered to be dynamically stable up to 226GPa. Within the conventional BCS theory, the calculated critical temperature Tc within the proposed Pbcn structure is 16.5K at 188GPa, in good agreement with the experimental result （17.5K）. Thus, we propose that the current predicted orthorhombic phase is a better candidate for the metallic phase of SiH4.     

Condensation of Self-Driven Particles in Scale-Free Networks

A new simple model of self-driven particles in scale-free networks is introduced to understand the emergence of condensation in the natural world. In the model, at each time step, particles are driven to choose their next habitats according to the particle numbers at both the present habitats and neighbors. It is found that the hub effect results in the condensation. The present numerical results as well as the theoretical analysis of condensation transition show the criterion of condensation. Both simulations and theoretical analysis display that there are three phases for different hopping probabilities δ： non-condensation （δ〈δc）, partial condensation （δc≤ δ〈1）, and complete condensation （δ≥δc＇= 1）, and the mean occupation particle number at the stationary state is also obtained. Moreover, the noise effect on self-driven particles is studied, and it makes particle numbers at nodes tend towards being identical.