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.     

Mathematical treatment of context effects in phoneme and word recognition

Percent recognition of phonemes and whole syllables, measured in both consonant-vowel-consonant (CVC) words and CVC nonsense syllables, is reported for normal young adults listening at four signal-to-noise (S/N) ratios. Similar data are reported for the recognition of words and whole sentences in three types of sentence: high predictability (HP) sentences, with both semantic and syntactic constraints; low predictability (LP) sentences, with primarily syntactic constraints; and zero predictability (ZP) sentences, with neither semantic nor syntactic constraints. The probability of recognition of speech units in context (pc) is shown to be related to the probability of recognition without context (pi) by the equation pc = 1 - (1-pi)k, where k is a constant. The factor k is interpreted as the amount by which the channels of statistically independent information are effectively multiplied when contextual constraints are added. Empirical values of k are approximately 1.3 and 2.7 for word and sentence context, respectively. In a second analysis, the probability of recognition of wholes (pw) is shown to be related to the probability of recognition of the constituent parts (pp) by the equation pw = pjp, where j represents the effective number of statistically independent parts within a whole. The empirically determined mean values of j for nonsense materials are not significantly different from the number of parts in a whole, as predicted by the underlying theory. In CVC words, the value of j is constant at approximately 2.5. In the four-word HP sentences, it falls from approximately 2.5 to approximately 1.6 as the inherent recognition probability for words falls from 100% to 0%, demonstrating an increasing tendency to perceive HP sentences either as wholes, or not at all, as S/N ratio deteriorates.     

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.