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.     

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.     

On the Intermittency in Nuclear Fragmentations

A simple Monte Carlo simulation and even a partition method can be used to reproduce quite well the power law behavior between the factorial moment and the charge interval of fragment charge distributions from the multifragmentation of ¹⁹⁷Au nucleus bombarding emulsion at～1 GeV/nucleon. This indicates that the above power law seems not to be a unique precursor of the intermittent behavior in nuclear multifragmentations.     

NUCLEAR CHARGE DISPERSION OF FRAGMENTS IN HIGH ENERGY PROTON-NUCLEUS COLLISION

The charge dispersion of fragments in high energy p+Cu,Kr and Xe reactions are calculated by statistical model and Monte Carlo technique.The corresponding data are reproduced quite well.It is shown that the charge dispersions are all nearly gaussian.The mass dependence of the most probable fragment charge reflects the rest target memory effect.     

EQUATION OF STATE OF HOT NUCLEI BEFORE BREAK-UP

Following the method developed by the authors,recently,the equation of state of hot nuclei(²³⁸U in concrete) before break-up was investigated numerically.The isotherms are drawn in the plan of the general pressure P versus volume V_RT. They are similar to those of Van der Waals gas.The critical temperature of phase transition should correspond to the isotherm with one turning point only.It turns out that the data of mass yield distribution can be reproduced by many pairs of parameters T and V_RT (freeze-out temperature and freeze-out volume) varying in certain range.For each isotherm (each T),the data are always best reproduced by the value of V_RT located at the maximum general pressure within two phases coexistence region.     

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.     

相对论性核与乳胶(Ag)碰撞中灰粒子的系统研究 *

用描写相对论性核 核碰撞的LUCIAE模型和相应的事件产生器系统地研究了 1 4.6 ,6 0和 2 0 0AGeV的O核、2 0 0AGeV的Si和S核以及 1 1 .6AGeV的Au核与乳胶 (Ag)碰撞中灰粒子产生的平均多重数、多重数分布以及角分布 3个物理量同入射能量、射弹质量及碰撞中心度间的关系 ,还研究了再散射在灰粒子产生机制中的作用 .LUCIAE的这些研究结果与相应的EMU0 1乳胶实验结果都相一致 .     

Energy Dependence of String Fragmentation Function and φ Meson Production

The φ meson productions in Au+Au and/or Pb+Pb collisions at AGS, SPS, RHIC, and LHC energies have been studied systematically with a hadron and string cascade model LUCIAE. After considering the energy dependence of the model parameter α in string fragmentation function and adjusting it to the experimental data of charged multiplicity to a certain extent, the model predictions for φ meson yield, rapidity, and transverse mass distributions are compatible with the experimental data at AGS, SPS and RHIC energies. A calculation for Pb+Pb collisions at LHC energy is given as well. The obtained fractional variable in string fragmentation function shows a saturation in energy dependence. It is discussed that the saturation of fractional variable in string fragmentation function might be a qualitative representation of the energy dependence of nuclear transparency.     

Charged Multiplicity Density and Number of Participant Nucleons in Relativistic Nuclear Collisions

The energy and centrality dependencies of charged particle pseudorapidity density in relativistic nuclearcollisions were studied using a hadron and string cascade model, JPCIAE. Both the relativistic p+p experimental dataand the PHOBOS and PHENIX Au+Au data at RHIC energy could be fairly reproduced within the framework ofJPCIAE model and without retuning the model parameters. The predictions for Pb + Pb collisions at the LHC energywere also given. We computed the participant nucleon distributions using different methods. It was found that thenumber of participant nucleons is not a well defined variable both experimentally and theoretically. Thus it may beinappropriate to use the charged particle pseudorapidity density per participant pair .as a function of the number ofparticipant nucleons for distinguishing various theoretical models.