估算离子键的键长——谈谈势能零点的相对性

 大家都知道,在物理学中势能的零点可以根据实际情况来规定,但两确定状态之能量差却不因零点的变动而改变。     

在腔QED系统中变换W态到超单态

提出了一步变换三原子W态为三原子超单态的方案。在方案中,三个五能级原子同时与双模腔发生离散相互作用。方案的优点是可以有效抵御原子自发辐射和腔衰变引起的消相干的影响。     

Different entanglement dynamics and transfer behaviors due to dipole-dipole interaction

We analyze entanglement dynamics and transfer in a system composed of two initially correlated two-level atoms, in which each atom is coupled with another atom interacting with its own reservoir. Considering atomic dipole-dipole interactions, the results show that dipole-dipole interactions restrain the entanglement birth of the reservoirs, and a parametric region of dipole-dipole interaction strength exists in which the maximal entanglement of two initially uncorrelated atoms is reduced. The transfer of entanglement shows obvious different behaviors in two initial Bell-like states.     

The interplay between the lattice and magnetism in La（Fe11.4Al1.6）C0.02 studied by powder neutron diffraction

The crystallographic structure and magnetic properties of La（Fell.4Alz.6）C0.02 are studied by magnetic measurernent and powder neutron diffraction with temperature and applied magnetic field. Rietveld refinement shows that La（Fe11.4Al1.6）C0.02 crystallizes into the cubic NaZn13-type with two different Fe sites： FeI （8b） and FeII （96i）, and that A1 atoms preferentially occupy the FeII site. A ferromagnetic state can he induced at a medial temperature of 39 K-139 K by an external magnetic field of 0.7 T, and a large lattice is correspondingly found at 100 K and 0.7 T. In all other conditions, La（Fe11.4Al1.6）C0.02 has no net magnetization in the paramagnetic （T 〉 TN = 182 K） or antifer- romagnetic states, and thus keeps its small lattice. Analysis of the Fe Fe bond length indicates that the ferromagnetic state prefers longer Fe-Fe distances.     

八元瓜环对1,ω-二(2-氨基吡啶)烷烃光致环加成反应的超分子催化性能的研究

合成了三种不同链长的1,ω-二(2-氨基吡啶)烷烃,分别为二溴化1,4-二(2-氨基吡啶)丁烷(C4)、二溴化1,6-二(2-氨基吡啶)己烷(C6)、二溴化1,8-二(2-氨基吡啶)辛烷(C8).考察了八元瓜环(Q[8])与上述三种1,ω-二取代烷烃的主客体相互作用,运用1H NMR及UV-vis证明三种客体与Q[8]的作用模式均不相同.在此基础上,考察了八元瓜环对三种底物光致环加成反应的超分子催化性能.结果表明,由于三种底物与Q[8]的主客体作用模式不同,八元瓜环对它们光二聚反应的超分子催化性能也各有差异.     

蛋白-脂质体复合物毛细管电泳筛选单胺氧化酶抑制剂

基于酶与底物间的相互作用,建立了蛋白-脂质体复合物毛细管电泳筛选单胺氧化酶(MAO)抑制剂的新方法.分别将不同浓度的4种N-炔丙基胺类化合物添加至含有蛋白-脂质体复合物的毛细管电泳缓冲液中,抑制MAO活性.考察MAO底物犬尿胺(Kyn)在含有不同浓度N-炔丙基胺类化合物缓冲液中的迁移时间比率(RMTR).结果表明,化合物N-炔丙基-N-甲基-R-2-庚胺(R-2-HMP)和N-炔丙基-R-2-庚胺(R-2-HPA)能够明显抑制MAO活性,导致MAO与Kyn的相互作用减弱,Kyn的RMTR值随着R-2-HMP和R-2-HPA的增加呈现出明显增加的趋势.化合物N,N-二炔丙基-R-2-己胺和N,N-二炔丙基-R-2-辛胺对MAO活性抑制不明显,Kyn的RMTR随这两种浓度增加变化不大.此结果与柱外孵育测定化合物活性结果一致.与传统MAO筛选剂筛选方法相比,本方法快速,成本低,酶消耗量少且不受分离电压等于扰因素的影响.     

A 1D Double Stranded Chain Complex Based on Barium Ion and 1,3,5-Triazine

A new coordination compound [Ba(OBPT)2(H2O)2]·H2O was obtained at room temperature by the reaction of 4,6-bis(2-pyridyl)-1,3,5-triazin-2-ol(HOBPT) with BaCl2.It was characterized by elemental analysis,FTIR,TG analysis,powder X-ray diffraction analysis and single-crystal X-ray diffraction analysis.The complex crystallizes in the monoclinic P21/n space group,with a = 16.325(1),b = 6.7977(5),c = 24.164(2) ,β = 104.009(1),V = 2601.8(3) 3,Z =4,C26H22BaN10O5,Mr = 691.88,Dc = 1.766 g/cm3,F(000) = 1376 and μ(MoKα) = 1.587 mm-1.The final R = 0.0282 and wR = 0.0724 for 5095 observed reflections with I > 2σ(I) and R = 0.0312 and wR = 0.0744 for all data.In the complex,the barium ion is ten-coordinated with six nitrogen atoms from two ligands,two deprotonated hydroxyl oxygen atoms from another two ligands and two coordinated water molecules to form a double stranded chain.The extensive supramolecular interac-tions lead to the formation of an infinite 2D framework.     

Hydrogen Adsorption on Ti Decorating Benzene Grafted Tetrahydrido-silsequioxanes

A novel type of Ti decorating benzene grafted tetrahydrido-silsequioxane struc-tures was designed and investigated using density functional theory(DFT).The hydrogen adsorption properties of this new material were investigated at the same level of theory.The results reveal that up to four hydrogen molecules(with the restrict of 18 electrons rule) can be adsorbed on each Ti atom of(TiC6H5)m-H4-mSi4O6(m = 1-4) molecular systems with the average binding energies of 0.691,0.692,0.693 and 0.695 eV for m = 1-4,respectively.The variations of HOMO- LUMO energy gaps verify that the host structures with four H2 molecules adsorbed own the best kinetics stability.The interaction mechanism of H2 molecules with the host materials mainly attributes to the well-known "kubas interactions".All the results indicate that the complex structures designed here may be used as hydrogen storage materials at ambient conditions.     

Some ergodic theorems for a parabolic Anderson model

In this paper,we study some ergodic theorems of a class of linear systems of interacting diffusions,which is a parabolic Anderson model.First,under the assumption that the transition kernel a=(a(i,j)) i,j∈s is doubly stochastic,we obtain the long-time convergence to an invariant probability measure νh starting from a bounded a-harmonic function h based on self-duality property,and then we show the convergence to the invariant probability measure νh holds for a broad class of initial distributions.Second,if(a(i,j)) i,j∈S is transient and symmetric,and the diffusion parameter c remains below a threshold,we are able to determine the set of extremal invariant probability measures with finite second moment.Finally,in the case that the transition kernel(a(i,j)) i,j∈S is doubly stochastic and satisfies Case I(see Case I in [Shiga,T.:An interacting system in population genetics.J.Math.Kyoto Univ.,20,213-242(1980)]),we show that this parabolic Anderson model locally dies out independent of the diffusion parameter c.     

Magnetization reversal within Dzyaloshinskii—Moriya interaction under on-site Coulomb interaction in BiCrO3

First-principals calculations show that magnetization reversal is accompanied by the opposite sense of rotation of the neighboring oxygen octahedra along the [1 1 1] direction which is called the antiferrodistortive displacement in BiCrO3. The coupling between magnetization and antiferrodistortive distortion is mainly caused by Dzyaloshinskii- Moriya interaction which is driven by the eg-eg states antiferromagnetic interaction in Cr-3d. A critical value of on-site Coulomb interaction prohibiting the Dzyaloshinskii-Moriya interaction and thus the magnetization reversal is found to be 1.3 eV.