单线态氧(~1O_2)与咪唑1,4-环加成反应的理论研究

本文用量子化学从头计算方法对单线态氧(~O_2)与咪唑环加成反应的机理进行了理论研究.用能量梯度法优化获得了实验上尚未检测到的侧式桥环过氧化物(endoperoxde)的结构,并在势能面上确定了单线态氧与咪唑1,4-环加成反应的过渡态.通过对过渡态的结构特征,虚振动方向,电荷分布情况以及轨道相互作用的分析,说明这个反应的机理是同步和协同的;正反应的活化势垒为69.5kJ·mol~(-1),逆反应的活化势垒为140.4kJ·mol~(-1)(6-31G的结果).     

Controlled Bidirectional Quantum Direct Communication by Using a GHZ State

A controlled bidirectional quantum secret direct communication scheme is proposed by using a Greenberger- Horne-Zeilinger （GHZ） state. In the scheme, two users can exchange their secret messages simultaneously with a set of devices under the control of a third party. The security of the scheme is analysed and confirmed.     

Double-Humped Transverse Density Profile in Two-Dimensional Chute Flow with Rough Sidewalls

We study a two-dimensional granular rapid flow with rough sidewalls stuck with the same size discs by molecular dynamics simulation. A transient state of the double-humped density profile in the flowing process has been found, which appears and moves as travelling wave and is the same as the phenomena in the recent experiments [Acta Phys. Sin. 53 （2004） 3389 （in Chinese）]. Our simulation shows that the rough sidewalls play an important role in the converting momentum of boundary discs from the vertical direction to the horizontal one through particle collisions to form this profile and the good elasticity of discs ensures this effect. The appearance of the double-humped profile may be a precursor, which determines if the whole flow will be far repulsed from the boundary and become dilute eventually.     

Introduction and Applications of a Generalized Intermediate Entangled State Representation

We introduce a generalized intermediate entangled state representation ｜β〉Λ to study the energy spectrum of an electron in a uniform magnetic field and a harmonic potential through algebraic calculatiOn. We find that the degeneracy of the energy levels is disappeared due to the existence of the additional potential. We make it clear that the eigenfunction is just the expression of eigenvector, defined in n Fock space, in ｜β〉Λ representation.     

^95Zr核的高自旋态研究

利用102MeV的^28Si束流，通过^60Ni(^28Si，2pn)熔合蒸发反应布居了^85Zr核的高自旋态，测量了γ-γ符合及DCO比值，建立了一个有43条能级，75条γ跃迁的能级纲图，新增加了36条γ跃迁，25条能级。将能级自旋推高到（49/2^ ），首次观察到了转边带的第二回弯。并确认了一条建立在17/2^-负字称带上的磁转动带。     

制备相干态腔场GHZ态

提出了一种利用简并Ⅴ型三能级原子与相干态光场(大失谐条件下)Raman相互作用实现类自旋的腔场Greenberger-Home-Zeilinger(即GHZ)态的新方案。     

改进的本征态展开方法求解含时薛定谔方程

本改进了原有的本征态展开方法。通过从能量E到q=（2E）的平方根的表象变换，不仅准确地计算了在此方法中起重要作用的低能电子布居，而且大幅度地减少了计算时间。利用这个高效的方法，我们计算了在强激光作用下一个模型原子的高次谐波发射谱。     

高剥离类镁等电子序列的磁偶极M1和电四极E2光谱跃迁理论研究

利用全相对论性多组态Dirac-Fock广义平均能级方法，系统地计算了类镁离子3s3p磁偶极Ml^3P2--^3P1和电四极E2 ^2P2--^3P0(Z=20-103)光谱跃迁的能级间隔、跃迁几率和振子强度。计算中考虑了原子核的有限体积效应，进行了高阶Breit修正和QED修正，所得到的能级间隔和最近的实验数据及理论计算值进行了比较。计算结果表明：高原子序数的高荷电离子的磁偶极矩M1和电四极矩E2跃迁几率和中性原子的电偶极E1的相当，在ICF和MCF高温激光等离子体中，磁偶极矩M1和电四极矩E2跃迁过程不容被忽视。