Theoretical Investigations of Nonlinear Optical Properties of Transition Metal Cluster Anions

In the framework of density functional theory （DFT）, the electronic excitations and nonlinear optical （NLO） properties of six binuclear transition metal cluster anions with the formula of [Ch2M-（μ-Ch）2-M＇CN]^2- （M = Mo, W; Ch = S, Se; M＇ = Cu, Ag） have been systemically investigated at both cases of gas phase and DMF solution. The obtained electronic absorption spectra reveal that the element replacements of metals M and ligands Ch have significant influence on the absorptions, especially on the low-lying ones. In addition, the transitions of μ-Ch→M are dominant for the low-lying excitations, whereas the transitions of M＇→M as well as Ch→M are mainly responsible for the higher excitations. The calculated molecular first and second hyperpolarizabilities present the remarkable element substitution and solvent effects. The analyses show that the transitions involving μ-Ch→M charge transfer make the critical contributions to the first hyperpolarizability t, and that the charge transfers from the moieties of MCh4 to M＇CN as well as those of μ-Ch→M and M＇→M are responsible for the second hyperpolarizability y. Moreover, the introduction of solvent leads to the results that the transitions within the moieties of MCh4 and M＇CN make larger contributions to the hyperpolarizability, especially to γ.     

A Global Method for Relaxation in W1,p and in SBVp

 An integral representation formula for a class of functionals defined on and in (the space of special functions of bounded variation) is obtained without requiring the regularity conditions usually imposed in the literature. The approach is based on the general results of [10] and on a Poincaré-Wirtinger type inequality introduced by DE GIORGI, CARRIERO & LEACI [25]. Applications to relaxation problems and dimension-reduction problems in brittle thin films are presented. (Accepted May 8, 2002) Published online October 18, 2002 Communicated by L. Ambrosio     

The First Principles Investigations of the Thermoelectric Properties of GaN with p- and n-Type Doping

We investigate the thermoelectric properties of GaN with p-and n-type doping by the first principles calculation and the semi-classical Boltzmann theory. We find that the power factors (S2σof p-type GaN (-3500 W/mK2) is about twice that of the n-type (-1750 W/mK2), which indicates the thermoelectric properties of p-type GaN would be better. Thermal conductivity of GaN crystal decreases rapidly as the temperature increases, but it is still too large for thermoelectric applications. The figure of merit (ZT) estimated at 1500 K is 0.134 for p-type GaN crystal and 0.062 for the n-type.     

PHOTOREACTIVITY OF 5-GERANOXYPSORALEN AND LACK OF PHOTOREACTION WITH DNA

5-Geranoxypsoralen, commonly called bergamottin, a major furocoumarin contained in bergamot oil, is reported in vitro as a highly photoreactive psoralen. In ethanol, it exhibits quite a high triplet state quantum yield (approximately 0.37). The triplet state is involved in subsequent photochemistry which depends on the initial concentration and on the presence of oxygen. In contrast to most psoralens, absorption and fluorescence data suggest that 5-geranoxypsoralen does not interact with DNA in the dark. No UVA-induced interstrand cross-links in DNA were shown.     

TDDFT studies of electronic structure and first hyperpolarizability of terta-nuclear cubane-like transition metal clusters

The TDDFT method is first applied in a series of tetra-nuclear transition metal clusters studies for nonlinear optical properties. The results indicate that the charge transfer inside the metal core [MCu3X4] (M=W, Mo; X=S, O, Cl, Se, Br) makes contribution to the optical nonlinearity. It is possible to enhance the hyperpolarizability by substituting the ligands of the clusters.     

相对论重离子碰撞中Λ粒子产生和Λ/p比率

利用强子输运–弦碎裂模型研究了200A GeV重离子碰撞中Λ多重产生和Λ/p比率.研究了它们随反应系统大小和碰撞中心度的变化.研究表明Λ和p多重数都随反应系统增大和随碰撞中心度提高而增大,但它们的比率基本保持不变.Λ的湮没截面大小变化对Λ的多重数产生有一定影响,但对Λ/p比率影响不大.结果很好地再现了pp反应中Λ/p比率.并获得这一比率在AA反应中是pp反应中的3—5倍.     

Λ Production and Λ/p Ratio in Relativistic Heavy Ion Collisions

The Λ multiplicity and Λ/p ratio are studied by hadron transportation-string fragmentation model in relativistic heavy ion collisions. Firstly, the dependence of Λ multiplicity and Λ/p ratio on the system size and the collision centrality is studied. It shows that the Λ and p multiplicities go up as the increase of system size and the increase of collision centrality. However, their ratio keeps almost a constant. The effect of Λ annihilation cross section to Λ multiplicity and Λ/p ratio is also studied. It is found that this effect is weak: Λ multiplicity and Λ/p ratio have a little amount of increase by the decrease of Λ annihilation cross section. Even the cross section is down to zero, Λ/p ratio is only 1.2 in 200A GeV AuAu head on collision. The Λ/p ratio is obtained to be 0.28 in pp collision, lying in the range of experimental data:0.2—0.3. It is also obtained that the ratio in AA collisions is 3—5 times of that in pp collision.     

Justification of the Kirchhoff hypotheses and error estimation for two-dimensional models of anisotropic and inhomogeneous plates, including laminated plates

Asymptotic analysis of the problem describing deformation ofa thin cylindrical plate with clamped lateral side is performed.The problem is considered under the most general statement withthe plate being laminated and consisting of an arbitrary numberof nonhomogeneous and anisotropic (21 elastic moduli) layers.Explicit integral representations of the differential operatorswhich form the two-dimensional model of the plate are derived.In the case when the elastic moduli of each of the layers areconstant, these integral representations turn into algebraicones. The asymptotic procedure is justified with the help ofa weighted inequality of Korn's type. The error estimates obtainedgive a rigorous mathematical proof of both of Kirchhoff's hypotheses(kinematic and static) and shed light on the well-known intrinsicinconsistency of two of the hypotheses.