The optimized geometries, energies and harmonic vibrational frequencies of the doublet and quadruplet electronic states of O3- are theoretically predicted at the UHF/631+G*, MCSCF and CISD/MCSCF level. The geometry of the ground has Cs syrnmetry, and bond lengths of 1. 369 and 1.350Å, and a bond angle of 115.7° at the MCSCF level. The excitation energies for transitions 2A2←X2A", 2A’←X 2A" and 2B2← X 2A"I are 2.648, 1.372 and 1 .463 eV, respectively. For the quadruplet states of the ozonide anion the van der Waals complexes only are found. The intra-ionic charge transfers for the X2A", 2A’ and 4∑- states are investigated. The reactions 2A"→2B2→2A",2A’→ 2A1→2A’ and 4∑-→4∑g→4∑- have activation barriers of 1.281, 13.344 and 81.484 kcal﹒mol-1, and rate constants of 3.254×1011 ,4.688×102 and 2.653×10-49 s-1, respectively.

In situ optical emission spectra for an electron assisted hot filament diamond growth process were successfully measured with spatial resolution of better than 1 mm. The emission lines from atomic hydrogen, molecular hydrogen, CH and CH+ radicals were observed in the visible region. Effects of the substrate bias on emission spectra and diamond nucleation were also investigated. It is found that substrate bias can enhance the nucleation density, which may due to the changes of atomic hydrogen concentration and the increase of electron mean temperature.

The deacylation reactions of p-nitrophenyl propionate and acetate in buffered aqueous solution with and without ammonia and the effects of cetyltrimethylanunnium bromide (CTAB) micelle on them have been investigated. The pseudo first order rate constant of the deacylation reaction in the buffer with ammonia shows higher value than that in the buffer of the same pH but without ammonia. CTAB micelles show positive catalysis on the reaction in the system without ammonia no matter what pH is. But in systems including ammonia, CTAB micelle shows catalytic effect at high pH and negative catalytic effect when the pH is lower than 9.6. These interesting phenomena have been attributed to that the mechanism of deacylation reaction in buffer with and without ammonia are different. Only hydrolysis occurs in the systems without ammonia., whereas both hydrolysis and ammonolysis exist in the systems with ammonia. Actually, CTAB micelle can only enhance the reaction rate of hydrolysis but reduce that of ammonolysis.

 Direct conversion of propane to aromatics was investigated on Pt/HZSM5, Ga/HZSM-5 and Pt-Ga/HZSM-5 catalysts. Platinum introduction into Ga/HZSM-5 resulted in an increase of both the activity and selectivity of propane aromatization. Temperature programmed reduction (TPR) and volumetric chemisorption of H2 have been used to provide insight into the functions of Ga and Pt in Pt-Ga/HZSM-5. Synergistic action of Pt and Ga promotes the reduction of Ga3+ to Ga+ causing reduction temPerature of Ga sites shifting to a lower temperature and decreases remarkably the amounts of H2 adsorbed on Pt sites and thus decreases the ability of alkane hydrogenolysis. It was also found that Pt in Pt-Ga/HZSM-5 plays an important role to improve the catalystic stability. Bifunctional roles of Pt and Ga were proposed to understand catalytic behaviors of Pt-Ga/HZSM-5.

MINDO/3 MO method has been used to study on the rearrangements of SCRCR′CO. The results obtained show that the rearrangement reaction has lower activation energy when R is an election rich migrating group, and phenyl group can decrease the activation energy of this reaction.

 The sulfurization of several heteropoly acids (HPA), which have been applied as catalysts frequently in recent years, have been studied by IR spectra and temperature programmed sulphurization technology. The result showed that sulphurization of PMo12 is the easiest one among the three kinds of HPA (PMo12, PW12, SiW12). In addition, the trend that the two kinds of bridged oxygen in HPA were substituted by sulfur atoms prior to terminal oxygen, is PMo12 >PW12 >SiW12. In the initial stage of sulphurization, some of oxygen atoms in HPA are substituted by sulfur atoms reversibly and the Keggin structure has been preserved during this process. For PW12 and SiW12, the Keggin structure can be preserved until the sulphurization temperature has been raised to 673K, and for the PMo12, this temperature is near room temperature. When the temperature exceed those mentioned above in the sulphurization process, the exchange between sulfur and oxygen become irreversible, and deep sulphurization of HPA may be accompanied with disintegration of the Keggin anion skeleton.

Raman spectra of aqueous solutions containing ClO4- SO42- , Li+, Na+ , K+ , Cs+ were measured. The effects of the concentrations and the properties of these ions on the frequencies, band shape and relative strength of the stretching and bending vibration bands of water molecules were compared in detail. With increasing the concentration of ClO4-, a typical structure-breaking anion, the strengh of the O-H stretching vibration peaks at lower wavenumber (3244 and 3396 cm-1) decreases and a new peak at higher wave number (3552 cm-1) appears and is becoming the strongest one at the 8 mol﹒L-1 NaClO4 solution, this is obviously different from the temperature-dependent Raman spectra of pure water in that the O-H stretching vibration frequency continuously shifts to higher wavenumber with increasing temperature, indicating that the process of hydrogen-bond breaking by ClO4- between water molecules could be expressed by the mixture model. For SO42-, however, the concentration effect on the Raman spectra of water is very weak because SO42- is a structure-making anion which can form hydrogen bond with water molecules. It has been also found that Li+ and Cs+ have similar effects on the Raman spectra of water, while the effects of Na+ and K+ are very weak.

The kinetic processes of the photoionization and dissociation ionization of CH2Cl2 have been investigated under supersonic beam conditions using synchrotron radiation. The ionization energy of CH2Cl2 is 11.32l±0.01eV. Based on the measured appearance potentials (AP) of the daughter ions, the formation enthalpies (FE) of the ionic species, the bond dissociation energies (BE) and the dissociation energies (DE) of the parent ion have been estimated. The most possible channels of the VUV photodissociative ionization have been analyzed.

The mechanism of oxygen reduction on polycobaltprotoporphyrin IX dimethyl ester (PolyCoPP) film has been studied by using the rotating ring(Au)-disk(pyrolytic graphite, PG) electrode (RRDE) technique. The PolyCoPP/PG electrode promotes the oxygen reduction via two-electron process which produces peroxide as a main product in O2-saturated 0.1 mol•dm-3 NaOH. Once HO2- has been formed, no further reduction to OH- takes place at the disk. When the disk potential shifts to more negative, either the direct reduction of O2 to OH- or the further reduction of HO2- to OH- occurs.

The principles of the method of boiling point elevation with which the heat and entropy of vaporization of solvent mixture are determined are discussed in detail. Quasistatic method is used to determine the normal boiling points for different concentrations of binary systems of ethanol-acetone, benzene-carbon tetrachloride and benzene-toluene. According to the data of boiling point, the differential heats and the entropies of vaporization are calculated. The obtained results show that when the deviations of the binary solvent mixture conforms to Trouton’s rule.

Polyaniline and its derivatives is one kind of important conductive polymer. In this paper, the active mechanism of substitution and doping on conductivity of polyanilines was studied by means of EHMO-CO method. The result showed that doping and substitution had different active mechanism on conductivity of polyanilines, doping lowered markedly the exciting energy of carrier, while substitution altered chiefly the band width.

The thermograms of Brucalles Br﹒10 and Br﹒981 have been determined. From the thermograms, a thermokinetic equation ln|[(P/Pmax)1-m-1]| =lnb - kt could be established for the limited growth of bacteria. From this equation, the growth constant k, the intial growth rate b, the mean specific growth rate k/m, and the mean thermal power increasing rate Pmaxk/(2m + 2) were calculated. This equation is very significant for the study of bacteria growth and their characteristics.

Formation and structure of liquid crystal in lecithin-water-oleic acid system were studied. It was found that different from the lecithin-water system, there are two types of liquid crystal present. The lamellar liquid crystal was formed at lower content of oleic acid, the values of interlayer spacing are larger than the values in the corresponding liquid crystal without oleic acid. The inverse hexan nal liquid crysta1 was formed at higher content of oleic acid. In lecithin-water-oleic acid(containing 15℅ cholesterol) system the phase behavior of liquid crystal is similar to that in the lecithin-water-oleic acid system. The solubilization rate of solid cholesterol in lamellar liquid crystal of lecithin-water-oleic acid system is more faster than that of lecithin-water system.

The vapor heat capacities of acetic acid, propionic acid, n-butyric acid at various temperatures under atmospheric pressure were measured with a multicomponent vapor flow calorimeter. The results show that the vapor heat capacities of carboxylic acids are much larger than those of the ideal gases at the same temperature and that the vapor heat capacities decrease with increasing temperature. The effect of association in the vapor phase on the vapor heat capacity was studied.

The effect of pH on the adsorption of anionic dye Titan yellow on the activated carbon from aqueous solution has been studied. It has been found that the Zeta potential of the activated carbon has a great effect on adsorption capacity of Titan yellow. The kinetic and the thermodynamic parameters of adsorption as a function of pH has been evaluated. The mechanism for adsorption of anionic dye Titan yellow on the activated carbon has also been discussed.

The photovoltaic features and photo-induced interfacial charge transfer of CuPc-modified Q-CdS films were investigated by surface photovoltage spectra and optical absorption spectra. The results show that the interfacial charge transfer and photosensitization between CuPc and Q-CdS occur under illumination. Based on the observations, the generation and processes of the charge transfer are proposed and discussed.

The activation energies and the reaction orders of the thermal decomposition of three arnmonium molybdates in air were calculated for the first time according to Kissinger method from the DSC curves of their mixture at different heating rates.

Copper oxide cluster ions CunOm n=1-22, m=1-12 are generated by 523 nm laser ablation of CuCO3 solid sample with Time of Flight Mass Spectrometer detection. By changing precursor, we get similar TOF MS from Cu(NO3)2 sample, but narrower mass distribution from CuO sample. We suggest that this is caused by collisionally stabilization. Small gas molecules CO2 and NO2, generated by laser ablation of CuCO3 and Cu(NO3)2, act as buffer gas in supersonic molecular beams, and they are helpful for the production of high mass clusters.

We briefly present in this paper the results of 1200eV non-coplanar symmetric (e, 2e) binding energy spectrum of ar n and an electron momentum profile of ar n 3p.They were measured by a newly constructed spectrometer with position-sensitive detectors in USTC. We use non-binning mode to get the Ar3p、 3s and 3s satellites binding energy spectra separately. The experimental results is well consistent with the available theoretical results.