Critical exponents of Manhattan Hamiltonian walks in two dimensions,from Potts andO(n) models

We consider a set of Hamiltonian circuits filling a Manhattan lattice, i.e., a square lattice with alternating traffic regulation. We show that the generating function (with fugacityz) of this set is identical to the critical partition function of aq-state Potts model on an unoriented square lattice withq ^1/2 =z. The set of critical exponents governing correlations of Hamiltonian circuits is derived using a Coulomb gas technique. These exponents are also found to be those of an O(n) vector model in the low-temperature phase withn =q ^1/2 =z. The critical exponents in the limitz = 0 are then those of spanning trees (q= 0) and of dense polymers (n=0,T < T_c), corresponding to a conformal theory with central chargeC = –2. This shows that the Manhattan orientation and the Hamiltonian constraint of filling all the lattice are irrelevant for the infrared critical properties of Hamiltonian walks.     

呋喃同系物C4H4X(X=O,S,Se,Te)非线性光学性质的TDDFT-SOS理论研究

用含时密度泛函理论(TD-DFT)组合态求和(SOS)方法计算了呋喃同系物[呋喃(C4H4O)、噻吩(C4H4S)、硒吩(C4H4Se)、碲吩(C4H4Te)]的非线性光学性质.计算结果表明,体系的三阶NLO系数(γ)随着杂原子被重原子的取代而逐步增大,B3LYP等4种势函数计算的NLO系数基本一致.计算的色散关系曲线表明,标题化合物在宽频区存在小的色散作用,是一类具有应用前景的NLO材料.     

新型双重电荷转移分子的二阶非线性光学性质的 理论研究

以INDO/SCI方法为基础,按完全态求和(SOS)公式编制了计算分子二阶非线性光学系数β~i~j~k和β~μ的程序。研究了1,2-二氨基-4,5-二硝基苯1和其异构体1,3-二氨基-4,6-二硝基苯2的电子光谱和二阶非线性光学性质。计算表明分子1具有与分子2几乎相等的二阶非线性极化率。但由于分子1的偶极矩明显大于分子2的,故分子1的μβ值比分子2的μβ值大的多。在此基础上,研究了2,3-二(β-苯乙烯基)-5,6-二氰基吡嗪和2,3-二(β-噻吩乙烯基)-5,6-二氰基吡嗪和2,3-二(β-噻吩乙烯基)-5,6二氰基吡嗪衍生物的电子光谱和二阶非线性光学性质。结果表明,这些化合物均具有两个相距很近的强吸收峰,它们对β值的呈加和模式。由于这类化合物特征吸收峰均位于413nm以下且具有大的μβ值,所以,它们是一类很有前途的二阶非线性光学候选材料。     

设计非线性光学材料的新思路:质子转移增强光学非线性

从酸的电子给体HO-C₆H₄-CHCH-C₆H₄-NO₂(OSN)可以向碱的电子受体Me₂N-C₆H₄-CHCH-C₅H₄N(DAMS)发生质子转移,质子转移后形成的相应离子与其中性分子相比,光学非线性增强.采用ZINDO-SOS,FF/PM₃及CPHF/PM₃三种方法对其进行了系统的理论研究.三种方法研究结果均表明,质子转移后所产生的离子和相应的中性分子相比,其第一超极化率β和第二超极化率γ-都显著增强.     

分块平方和分解

本文定义了分块平方和可分解多项式的概念.粗略地说,它是这样一类多项式,只考虑其支撑集(不考虑系数)就可以把它的平方和分解问题等价地转换为较小规模的同类问题(换句话说,相应的半正定规划问题的矩阵可以分块对角化).本文证明了近年文献中提出的两类方法—分离多项式(split polynomial)和最小坐标投影(minimal coordinate projection)—都可以用分块平方和可分解多项式来描述,证明了分块平方和可分解多项式集在平方和多项式集中为零测集.     

C~6~0-TTF及其衍生物的二阶非线性光学性质的理 论研究

采用ZINDO系列方法优化了环状桥联的C~6~0-TTF分子及其6个衍生物的几何构型,研究了各分子的稳定构型并以稳定构型为基础,计算了这些分子的电子光谱,二阶非线性光学系数β~μ,β~0,及激发态电荷转移,考察了取代基变化对β~μ的影响,并对上述结果在微观上给予了解释。     

Improvement of the SOS/UMU Test for Preliminary Screning of Mutagens

Abstract

A short-term system to detect environmental mutagens is presented by using a plasmid (pSK1002) carrying a fused gene umuC′-′lacZ introduced into Salmonella typhimurium TA1535. Higher sensitivity, repeatability, and simplicity were achieved when (1) the culture volume taken from 2hrs after treatment with test compound was increased to 1.5ml diluted with distilled water to 2.5ml, (2) the 15μ 1 of 3% SDS solution saturated with chloroform was used as the disruptor of the cell membrane. and (3) an incubation -temperature of 37°C was used. At the above experimental conditions, the time required for the mutagen test was shortened to 3hrs. Based on the results of the present study, it seems that the improved SOS/umu test is useful for screening of mutagenic complex environmental mixtures.     

双核金属茂合物Zn2(η5-E5)2(E=N, P, As, Sb)电子结构和三阶非线性光学性质的理论研究

运用密度泛函PBE0方法研究了双核金属茂合物Zn2(η5-E5)2(E=N, P, As, Sb)的电子结构, 运用自然键轨道(NBO)方法对该体系的电荷分布及成键特征进行了分析. 此类体系中存在Zn—Zn的σ单键, 为近似纯s成分的成键方式. 用含时密度泛函理论(TDDFT ) 完全态求和(SOS) 方法计算了该体系的三阶非线性光学系数, 结果表明, γ值与最大吸收波长λmax成正比, 在各个分量中, 对〈γ〉起主要贡献的是γzzzz, 最大吸收波长对应的电子跃迁是从Zn—Zn的σ成键轨道到Zn—Zn的σ*反键轨道.     

A Necklace of Wulff Shapes

In a probabilistic model of a film over a disordered substrate, Monte-Carlo simulations show that the film hangs from peaks of the substrate. The film profile is well approximated by a necklace of Wulff shapes. Such a necklace can be obtained as the infimum of a collection of Wulff shapes resting on the substrate. When the random substrate is given by iid heights with exponential distribution, we prove estimates on the probability density of the resulting peaks, at small density.AMS subject classification: 60K35, 60K37, 82B24, 82B41     

Si/Si键合结构的电学性质测量及模拟

研究Si／Si键合的电学性质对于界面研究和微电子器件的制备有着重要意义。分析了亲水处理方法键合的不同Si／Si键合结构的I—V特性，然后用SOS模型对n—Si／n—Si的C—V特性做了计算机辅助模拟，并和实际C—V曲线比较得出了平带电压VFB和界面态密度Din，这些结果对于键合的界面性质的了解和研究都是有意义的。