Ab initio UHF/6-31G** method have been used to study the reaction mechanism of CH3O with NO on the singlet and triplet potential energy surfaces. Two parallel reaction channels, leading to products CH3ONO(a) and HCHO+HNO(b), were separately found on these potential energy surfaces. The Intrinsic Reaction Coordinates (IRC) for the above reactions were traced by using the al rithm of Morokuma. The activation barriers at 6-31G**+ZPE level are 86.86 kJ•mol-1 and 159.22 kJ•mol-1 respectively for path(a) and path(b) on the singlet-state surface, and 139.20 kJ•mol-1 and 196.49 kJ•mol-1 respectively on the triplet-state surface. The theoretical results show that the reaction occurs more favorably on the singlet-state surface and that CH3ONO is predominately produced than other products, which is in agreement with the experimental result.

 Using the quasiclassical trajectory method, the influences of the vibrationally excited state of reactant cluster in Si4+Si3 have been studied. The reactive cross sections for each channel in reaction Si4+Si3, Si4(n1 =5)+Si3 and Si4+Si3(n1’ =5) have been calculated and the results show that the cluster(s) in the vibrationally excited state(s) is in favor of the deeply inelastic collision. One can control the product channels by means of controling the vibrational excitation of the reactant channel.

A new pattern recognition technique PCA-BPN(principal component analysis-back propagation network) has been used to assign the unknown electronic configurations of odd-parity energy levels of the first spectrum of curium (Cm I ). The obtained results show that (1) most previous predictions given by KNN(K nearest neighbours) and CPN(counter propagation network) are further confirmed;(2) several energy levels, which could not be clearly assigned by KNN etc., are predicted to be in od agreement with the assignments of the CPN;(3) two energy levels which were wrongly predicted by the CPN are now corrected using the PCA-BPN and the new assignments are supported by the traditional pattern recognition technique, PCA-NLM(principal component analysis nonlinear mapping).

A series of oxidic Co-K-Mo/γ-Al2O3 catalyst samples, prepared by impregnating oxidic K-MoO3/γ-Al2O3 samples with aqueous solution of calculated Co (NO3)2 and then calcination in air at temperatures of 350 ℃, 500℃, 650℃ and 800℃, respectively, were sulfided and then investigated for the synthesis of mixed alcohols from CO hydrogenation at conditions of p=5.0MPa, T=350 ℃ and GHSV=4800h-1. The results demonstrate that the addition of cobalt promoter is favourable to from higher alcohols and the samples calcined at 500-650 ℃ after impregnating Co2+ possess superior properties for the mixed alcohols synthesis.
The structures of Co and Mo species on the oxidic and sulfided samples were determined by XRD, LRS and EXAFS. For oxidic sample calcined at 350 ℃, cobalt exists as Co3O4 species and covers on the surface of K-Mo-O species, the structures of K-Mo-O species are same as that in K-MoO3/7-Al2O3 sample. After sulfidation, cobalt exists as sulfide crystallites with octahedral coordinated Co, and Mo... as MoS2 crystallites. For oxidic samples calcined at 500-650℃, Co component interacts with the K-Mo-O species and destroys the long-range order of the K-Mo-O species gradually. After sulfidation, Co tends to be existed as a sulfide with tetrahedral coordinated Co and Mo still as MoS2 crystallites. For oxidic sample calcined at 800℃, Co component exists mainly as Co(Al2O4) species, most of which can not be sulfided during sulfidation.

 The aggregation behavior of phenylhydrazone (PD) and hemicyanine (DAEP),in Z-type LB multilayers has been studied by absorption, steady state and time-resolved fluorescence spectroscopies. The LB multilayers of pure PD and DAEP showed J-and H-aggregate formations, characterized by a large red-shift (398nm→440nm, △E-2398cm-1 )and blue-shift (510nm→465nm, △E- 1898cm-1 ), respectively. The main fluorescence emission bands were found to be at 560 nm and 584 nm for PD and DAEP multilayers. The fluorescence decay profiles of PD and DAEP in LB films could be best-fitted by using a bi-exponential decay model. Our results reveal that there mainly exist two species (monomer and dimer) in the LB multilayers with characteristic fluorescence decay time in the order of ns and 10 ps, respectively.

A series of styryl pyrazine derivatives with different electron donating or withdrawing substituents were synthesized. The absorption and emission spectra of these compounds in different polar or viscous medium were obtained. Results indicate that cooperation of photo-isomerization and 'negative solvatokinetic' effect leads to lower fluorescence quantum yields of these compounds. Properties of substituents have great influence on the photophysical and photochendcal behavior of the synthesized pyrazine derivatives.

The photoinduced valence isomerizations of three kinds of norbornadiene derivatives were performed under the sensitization of N-methylcarbazole. Fluoresecence quenching, chemically induced dynamic nuclear polarization (CIDNP) and thermodynamic discussion all support a mechanism involving electron transfer. The calculation of quantum yields indicates that the singlet electron transfer makes far more contributions to the photoisomerization than the triplet energy transfer. Additionally, the influence of solvent polarity on the photoisomerizations was also discussed.

XRD and XPS techniques have been applied to characterize the fresh and used NiO- CuO-Al2O3 at 700℃. NiO and NiAl2O4 in the bulk of fresh NiO-Al2O3 catalyst changed into metallic Ni during the reaction at 700℃; Meanwhile, NiAl2O4, the only hickel species on the surface, converted into a niture of NiAl2O4, NiO and metallic Ni in bulk and on surface. NiAl2O4 and CuAl2O4 are the existent phases in the fresh NiO-CuO-Al2O3 catalyst. During the reaction at 700℃, they changed into Ni-Cu metal cluster which is the active phase of Ni-Cu-Al catalyst for partial oxidation of methane. The promoter Cu facilitates the reduction of the nickel oxide and makes metallic Ni more suitable for methane partial oxidation. The atomic carbon produced on the surface of Ni-Al2O3 and Ni-Cu-Al2O3 catalysts during the reaction, indicates that the mode of methane activation is CH4→C+4H. Based on this phenomenon and the results of CH4+CO2, CH4+H2O, H2+CO2 reactions over Ni-Cu-Al2O3 catalyst, the pathway of the reaction has been summarized.

Nickel phosphorous amorphous film catalyst was prepared by means of electrodeposition on p-type silicon. Effects of H3PO3 content in bath and current density on phosphorous content in the film were studied. With the increase of H3PO3 concentration and the decrease of current density, P content was increased remarkably, X-ray diffraction (XRD) showed that the film containning x (molar fraction)=0.109 P is amorphous. Scanning electronic microscopy (SEM) and X-ray photoelectron spectroscopy (XPS) were used to investigate the morphology of the film and the chemical state of Ni, P, O on the surface.

Two topological information indices were constructed based on Randic and Wiener indices, and the values of topological information indices for 85 alkanes were calculated. The thermodynamic properties such as the standard enthalpies of formation, the standard entropies and the standard free energies of formation for these alkanes were also correlated with these topological and information indices. It is found that the thermodynamic properties calculated for both gaseous and liquid states of the 85 alkanes are in excellent agreement with the experimental values through the regression analysis.

The cathodic reduction mechanism of MnO2 electrode is studied by means of the rotating ring-disk electrode. The mass transport process in the solution plays an important role in the reduction process of MnO2 electrode. The relation between IR-1 and ω-1/2 is deduced as a diagnostic criterion of the reduction mechanism. The dissolution-precipitation and the electron-proton mechanism occur simultaneously but the relative contributions are quite different in various pH value solutions.

 By using an LKB-2277 Bioactivity Monitor, we have determined the thermogenesis curves of two species of Brucellas arithmetic series growth. From the thermogenesis curves, a thermokinetic equation as:
dP/dt=km﹒Pn
could be established for bacterial arithmetic series growth in which the order of growth metabolism n=0. The mean specific rate constant of multiplication μand the mean generation time G et al. were calculated. This model was compared with the exponential model.

The spectral properties of 8-(4-methoxyphenyl)methylene-2-phenyl-4-(4-methoxy) phenyl-5,6,7,8-tetrahydrobenzo[b]pyrylium salt in polar solvents (acetonitrile or 1,2-dichloroethane) and in non-polar solvents (toluene or benzene) have been compared. It has been shown that there are dual fluorescence emissions in non-polar solvent at room temperature, one of which corresponds to CT (charge transfer) emission, the other to LE (local excitation) emission, whereas there is only CT fluorescence emission in polar solvent at room temperature.

All kinds of spherical ultrafine nickel powders, varied in mean particle size (0.1-5μm),were prepared by chemical reduction in aqueous solution. The pH effect on the production of nickel powder and the main factors of their morphological control were studied. The nickel powder with purity 98.5% was obtained in the Na2CO3-NaHCO3 buffer system at pH 9.2-11. The surface-rubbed stirring oar helped to the preparation of nickel particles. The mean particle size was decreased to submicron range by using AgNO3 as nucleating agent. PVP was an efficient agent to regulate particle shape and reduce aggregation.

The reduction behavior of CuO supported on ZrO2 and Al2O3 has been investigated by temperature-programmed reduction (TPR) and TG techniques. The oxidation activity of CO on the catalysts has also been studied. It has been found that there is obvious difference between TPR profiles of ZrO2 supported CuO and Al2O3 supported catalysts, the monolayer CuO on ZrO2 is easily reduced, and which leads to a dramatic increase in oxidation activity.

The power-time curves of S.aureus were determined under the promoter action of ginseng by using a thermal activity monitor. In the logarithmic phase of growth, using an exponential law, we calculated the growth rate constants of the S.aureus at different concentrations of ginseng and also determined the best concentration of the drug.

NO-TPSR and CO-NO catalytic reaction on Pt/HM and Pd/HM were studied. There are three kinds of NO adsoption sites. The lower temperature adsoption site is attributed to the metal Pt or Pd, and the two higher temperature adsoption sites are attributed to the basic sites on HM surface. The adsorbed NO under es extensive decomposition to form N2、N2O and O2 during NO thermal desorption on all catalysts studied. The desorption of N2、N2O and NO on Pt/HM catalyst is easier than that on Pd/HM catalyst. Pt/HM catalytic activity for CO-NO reaction is higher than Pd/HM's, which is consistant with NO decomposition ability of the catalyst. The dissociation of NO on catalyst is the rate determing step of CO-NO reaction.

The heat denaturation of the rice mitochondrial DNA in two different media has been studied by using ultraviolet absorption spectrometry over the temperature range 25-85 ℃ The heat denaturation curve of the rice mitochondrial DNA in 0.15 mol﹒L-1 NaCl solution has been obtained and the thermodynamic functions of the rice mitochondrial DNA in the heat denaturation process have been calculated. Furthermore, the relationship between these thermodynamic functions and the structure of the rice mitochondrial DNA has been discussed preliminarily.