一类Narcissistic反应过渡态的优化

我们对一类narcissistic 反应XCH_2-CH_2Y→[过渡态TS]→YCH_2—CH_2X (1)进行了研究,结果表明其过渡态能在对称性限制下由能量极小化方法较容易地给出. 采用IMSPAK分子轨道从头算程序,在IBM VM/370计算机系统上用STO—3G极小基组以平衡几何构型的能量梯度优化方法,在对称性限制下对反应(1)的几种反应体系的过渡态构型进行了优化,其结果列于表1.     

Continuous dependence on the geometry and on the initial time for a class of parabolic problems I

In this paper, we investigate the continuous dependence on the geometry and the initial time for solutions u( x , t) of a class of nonlinear parabolic initial‐boundary value problems. Copyright © 2007 John Wiley & Sons, Ltd.     

Nonlinear optical properties of regioregular main‐chain polyesters

We have prepared new polyesters containing quadratic, nonlinear optical (NLO) active chromophores covalently incorporated into the main chain. In these polymers, the sequence of the chromophore units along the main chain is rigorously head to tail. All the polyesters are processable, both in the melt and in solution. For one polyester, a full second‐order NLO characterization has been performed. An out‐of‐resonance d₃₃ coefficient of 21 pm/V at 1368 nm has been measured. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 2719–2725, 2007     

Induced focusing and conversion of a Gaussian beam into an elliptic Gaussian beam

We have presented an investigation of the induced focusing in Kerr media of two laser beams, the pump beam and the probe beam, which could be either Gaussian or elliptic Gaussian or a combination of the two. We have used variational formalism to derive relevant beam-width equations. Among several important findings, the finding that a very week probe beam can be guided and focused when power of both beams are well below their individual threshold for self-focusing, is a noteworthy one. It has been found that induced focusing is not possible for laser beams of any wavelength and beam radius. In case both beams are elliptic Gaussian, we have shown that when power of both beams is above a certain threshold value then the effective radius of both beams collapses and collapse distance depends on power. Moreover, it has been found that induced focusing can be employed to convert a circular Gaussian beam into an elliptic Gaussian beam.     

基于正弦灰度变换的X光图像增强

介绍了灰度变换法的几种形式 ,提出了一种正弦非线性变换法 ,对三幅数字X光医学图像进行了处理 ,获得了令人满意的对比度增强效果 ,证明该方法有效而实用     

利用GHZ态实现多原子缠结态的量子隐形传态(英文)

提出一种利用 GHZ态实现多原子缠结态的量子隐形传态方案 .当作为量子通道的 GHZ态含有一个单模高 Q腔时 ,大大地简化了量子稳形传态中的联合测量过程     

Electronic properties of model quantum-dot structures in zero and finite magnetic fields

We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method. The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed. Received 16 October 2001 and Received in final form 17 January 2002     

The Level-split of the Two-level Entangled Atom in an Optical Field

The behavior of a two-level entangled atom in an optical field with circular polarization is studied in this paper. The interaction of an optical field and one of the entangled atoms is analyzed in detail. A general solution of the SchrAo¨Gdinger equation about the motion of the entangled atom is obtained. The properties of the action are dependent on the initial state of the atom. By detecting the entangled atom out of the field, we can obtain the state of the other atom moving in the field. It is shown that the state of the atom out of the field will influence the energies of the split-levels of the atom in the field.     

类Kerr介质中双模SU(1,1)相干态场与Λ型三能级原子相互作用的量子统计性质

导出了类Kerr介质中双模SU(1,1)相干态场与Λ型三能级原子相互作用系统的态函数,研究了Kerr效应对Λ型三能级原子布居概率、双模SU(1,1)相干态场的互关联函数、Cauchy-Schwartz不等式及二阶相干度的影响.结果表明:Kerr效应使原子与光场的耦合减弱,原子布居的崩塌与复苏的周期缩短;在初始光场较弱和较强两种情况下,类Kerr介质对双模SU(1,1)相干态场两模间的相关性、相关程度以及光子的聚束与反聚束效应产生的作用有明显的区别.     

Single chain force spectroscopy - Reading the sequence of HP protein models

We study the elastic properties of single A/B random copolymer chains, with a specific sequence and use them as theoretical model for so called HP proteins. HP proteins carry hydrophilic (P) and hydrophobic (H) monomers. We predict a rich structure in the force-extension relations which can be attributed to the information in the sequence. The variational method is used to probe local minima on the path of stretching and releasing for the chain molecules. At a given force, we find multiple configurations which are separated by energy barriers. A collapsed globular configuration consists of several domains which unravel cooperatively. Upon stretching, the unfolding path shows a stepwise pattern corresponding to the unfolding of each domain. While releasing, several cores can be created simultaneously in the middle of the chain, resulting in a different path of collapse. The long-range interactions and stiffness of the chain simplify the potential landscape given by the disorder in sequence. Received 5 March 2002 / Received in final form 16 May 2002 Published online 13 August 2002