The atomization energies for BeF, BeF2, BF, BF2, BF3, BO, CF and CF2;electronic affinities for B, BO, CF, Li and LiF; ionization potentials(IP1) for BeF, BF2, BO,CF, CF2, CN, NO and NO2, IP2 for C, N and CF have been calculated at the G2(MP2) and G2 ab initio levels. These molecules are in their gaseous and ground electronic states with the temperature respect to 298K. The G2(MP2) results are compared with those of the G2 and the theoretical results are compared with those of the experiments as shown in Table 2 through Table 5. The G2(MP2) results for these 24 energies are in od agreement with those of the G2. Their deviations are within ±10kJ﹒mol-1 and the average absolute deviation is 3.2 kJ﹒mol-1. When compared with theories, the experimental results are in fairly agreement in most cases. For the larger deviations, we suppose that the experimental heat of formation for BeF is a little bit too low by about 10-20 kJ﹒mol-1, the electronic affinities for B, BO, CF and LiF are suggested to be re-examined, the experimental ionization potentials (IP1) for BeF, BF2 and CN are suggested to some further study and the IP2 for CF must be in error in the NBS Tables.

The vacuum ultraviolet photoionization spectrum of Si(CH3)2Cl2 has been obtained with synchrotron radiation source. The adiabatic ionization potential of Si(CH3)2Cl2 is 10.62±0.03eV (0.37eV lower than reported by PES), and the appearance potentials for Si(CH3)Cl2, Si(CH3)2Cl+, SiCH3+ and SiCl+ are 11.25±0.03eV,12.69±0.04eV, 15. 1±0.1eV and 21.16eV±0.1eV respectively. From these results, we estimate D(Si(CH3)Cl2+-CH3)=0.63±0.03eV and D(Si(CH3)2Cl+-Cl))=2.07±0.04eV.

 The decomposition of N2O on a catalytic surface was simulated by the Monte Carlo method. The results show that both reaction rate and surface coverage oscillate with time. Fractal analysis of the time-series of surface coverages indicates that the oscillation observed has an attractor. The oscillation is chaotic in nature and the attractor is a fractal with a dimension about 3.5 when the rate constant k2 of the elementary step which produces O2 is large enough.

 The layered compound Li2O•2Al2O3•nH2O was synthesized by using hydrothermal route in the temperature range of 100-250℃, its structure was analyzed by X-ray diffraction patterns. The experiments showed that the formation of Li2O•2Al2O3•nH2O was influenced by synthesis conditions, including the kind and the ratio of reaction components, temperature et al. The results of thermal analyses suggested the dehydration of its layer water and structural water at 160℃ and 230℃ respectively, and the water content was determined accordingly. The ionic conductivities of Li2O﹒2Al2O3﹒nH2O at various temperatures demonstrates its satisfactory electrical property.

 By using a power series form of radial distribution function, Martin-Hou equation of state is derived theoretically by using an approximate form of Barker-Henderson’s hard particle perturbation theory. In this derivation, a theoretical form of the Martin-Hou equation is obtained. It has similar form and the same abilities to predict P-V-T properties as the Martin-Hou equation. The constants of the theoretical expressions have functional relationships with some molecular parameters.

 The surface structure, ambient oxidation and thermal stability of the lasersynthesized Si3N4 nano powders (15-30nm) with different compositions have been studied by Difusion Reflectin Infrared Fourier Transform (DRIFT) spectra. Results show that the nitrogen rich powders with a freshed surface have silazane structure (Si3-xNHx, x=1-3)and this silazane group reacts with water in the air to form silanol group (Si-OH). The amount of the silazane groups increases with the increase of the nitrogen content in the powders. The silicon rich powders have little silazane on powder surface and the oxidation of the powders occurs by the formation of Si-O bonds from the reaction between the surface Si atoms and the oxygen in the air. The silazane groups and the silanol groups are eliminated from the particle surface upon a vaccum annealing at temperature higher than 600 and 1500℃, respectively.

The structures and properties of RbCl system at different temperatures have been studies by using the constant pressure molecular dynamics simulation. The equilibrium properties, transport properties, and structure characteristics given by the constant pressure simulation are coincident with those from the constant volume simulation. The calculation of bond order parameters indicated that the melting process of system took a time of magintude order of vibration relaxation under the condition without introducing thermal conduction mechanism. It is expected that the constant pressure simulation can be developed into a useful tool for material design, because the density data of materials designed is not necessary in the simulation.

The molecular orbital interactions in cyclophanes were studied by empolying the model molecules with the assistance of the improved MS-Xa method. The results show that the through-space interactions are exponential flareout with increasing of the distance of two orbitals, and both through-space and through-bond interactions are sizable but these two interactions oppose each other causing the net splltting to be small. Transition-state procedure has been used to calculate ionization potentials, the results are in agreement with the PE-spectra.

 SrO-La2O3/CaO(SLC) catalysts have been found to be active for the oxidative coupling of methane (OCM), but the lattice oxygen of them is only active for total oxidation as revealed by the studies of in - situ FT-IR on the interaction between CH4 and the oxide surface concerned.
The results of an in - situ FT-IR study on the interaction of the mixture of CH4 and O2 with the catalyst surface show that the oxygen in gas phase can accelerate the total oxidation of CH4 via replenishing the lattice oxygen consumed on the hand, and on the other hand, it will promote the decomposition of surface carbonates formed during the reaction. For La2O3 and LC catalysts, the decomposition of surface La2O2(CO3) carbonate results in the formation of coordination unsaturated oxygen species and oxygen vacancy, and then the oxygen in gas phase could be adsorbed on the oxygen vacancy and electron transfer from coordination unsaturated oxygen species to the oxygen adspecies takes place to produce active oxygen species, probably in the form O2-, with the characteristic IR band at 1180cm-1. Meanwhile on the surfaces of CaO, SrO and SLC catalysts, although no any active oxygen species could be detected, the formation of C2H4 product still is observed at high temperatures. Therefore, it is speculated that the decomposition of furface carbonates directly leads to the formation of active oxygen species, O22-.

Emission of europium(Ⅱ) and europium(Ⅲ) have been observed in SrMgF4:xEu, yTb phosphors which are synthesized in Ar flow. The valence state of Eu is influenced by terbium. It is noted that the intensities of the ESR peaks corresponding to Eu2+are increased when terbium ion is codoped, this can be explained by electron transfer mechanism which is Eu3++Tb3+ →Eu2++Tb4+. And its equilibrium constant is calculated.

The performance of various types of zeolites for N2/O2 and CH4/N2 separation has been studied. The separation factors αN2/O2 and αCH4/N2 for all the Na-form zeolites are < 1. Compared with Na-form zeolites, H-form zeolites adsorb larger quantities of O2 and smaller quantities of N2, so αN2/O2 is increased, but αCH4/N2 is reduced. On the contrast, Ca-form zeolites adsorb larger quantities of N2, so αN2/O2 is reduced but αCH4/N2 is increased. However the αN2/O2 and αCH4/N2 for both H- and Ca- form zeolites are ＜1.The changes in adsorption behavior can be explained in the light of energetics of sorption in zeolites. Chemical vapor deposition with silicon methoxide has been used to control the pore-opening size of the zeolites. As the amount of SiO2 deposition on NaA is increased, the adsorption of the bulkier component in the binary gas mixture is suppressed, so the values of αN2/O2 and αCH4/N2 for SiNaA zeolites are increased quickly to >1. Experimental results show that if the right type of zeolite is chosen fine control of zeolites pore-opening size through chemical vapor deposition has a potential as a od method for preparing high selective adsorbent in gas separation.

A series of pyrylium compounds with different structures have been synthesized. The photophysical behavior of these compounds has also been measured. Results show that the structures of compounds and the polarities of solvents make great effects on the photophysical behaviors of compounds, especially when the structures of compounds are hindered. It indicats that the intramolecular rotation relaxation of compounds in excited state in closely related to the fluorescence quantum yields of compounds.

It is found through experiments that metallic chromium coating with fine grained and compact crystal structure and high lustre degree can be obtained at near room temperatures by addition of 1.2g.L-1 Ce4+ ion in a chromium plating bath containing 200g.L-1 CrO3 and 2g.L-1 H2SO4. As compared with the traditional chromium plating technology, the new technology can decrease the CrO3 concentration in the plating bath by one-fifth, and decrease the operating temperature by about 30 degrees. The results of X-ray diffraction experiments reveal that the electrocrystallization of metallic chromium in the coating is orientated along the (200) crystal plane. Hence, the coating exhibits high degree of lustre. The results of cathodic polarization curve and differential capacitance curve mesearements show that Ce4+ ion can be adsorbed specifically on the cathode surface. This increases the cathodic polarization value and thus makes the rate of nucleation much faster than that of crystal growth, leading to the formation of fine grained chromium coating. Consequently, the lustre degree of the chromium coating is increased.

The steric and electrostatic effects of N1 substituted groups of fluoroquinolones and the way to find the new group with high activities by Comparative Molecular Field Analysis (CoMFA) have been studied. The results indicated that: (1) The activity of N1 position was mainly determinted by the steric effect, but the electrostatic effect is also important; (2) No new N1 substituted group with higher activity was found from the coefficient plots of CoMFA, which reflected the experimental results of late of years.

The thermograms of mitochondrial metabolism of two kinds of fishes have been determined. From the thermograms, a thermokinetic equation ln(P/1-SP)=km﹒t+ln(P0/1-SP0) could be established for the mitochondrial metobolism. From this equation, the rate constants of activity recovery and activity decline were calculated. This equation is very significant for the study of mitochondrial metabolism.

This paper reports the synthesis and structure of the imidazolate-bridged dicopper (Ⅱ) complex with tetraaza macrocycles [μ-C3H5N5-Cu2(C10H24N4)2]Br(ClO4)2•C2H5OH (C10H24N4=1,7-dimethyl-1,4,7,10,-tetraazacyclododecane). The crystal structure of the complex has been determined by X-ray single crystal diffraction method. The complex crystallizes in the monoclinic space group P21 /c with a=8.698(3), b=25.713(7), c=18.075(6)Å, β=102.66(3), V=3944(3)A3, Z=4. In the [μ-C3H5N5-Cu2(C10H24N4)2]3+ complex ion the two fivecoordinated copper(Ⅱ) ions are in square pyramid environment, in which the four nitrogen atoms of tetraaza macrocycle form the basal plane and the nitrogen atom from bridged-imidazole occupies the apex of square pyramid. The axial Cu-N bond lengths (average, 2.059 Å) are consistent with the Cu-N bond lengths(average, 2.042 Å) which on the basal plane of the square pyramid.

The charge transfer complexes (CTC) formed from N-substituted phenothiazines with 2,3-dichloro-5,6-dicyanobenzoquione (DDQ ) in 1,2-dichloroethane were studied spectrophotometrically. The CT spectra, ionization potentials of donor and the thermodynamic data (K, △H，△S) of CTC were determined. The results show that the charge donation of N-substituted phenothiazines is fairly strong and depends on the polarity of the substituent.

In this paper, the bacterial growth thermograms was determinded and the fungistatic action of synthetic drugs was studied. The growth rate constants (k) at different concentration of drugs was calculated and k ~ c equations were established as well. Accordingly, a od method for sifting specific bacteria-inhibiting drugs was put forword.

The fractal dimensions (df) of aggregates of latex paticles coated by poly(ethylene oxide)(PEO) have been measured in worse than θ-solvents for different concentrations MgSO4 and temperatures by means of dynamic light scattering. For the lowest molar mass PEO studied (20kg•mol-1) the measurement df of about 2.1 was almost independent of temperature over the range studied. The value corresponds to partially reversible cluster aggregation, which leads to relatively compact aggregates. For the highest molar mass PEO studied (600kg•mol-1), the df decreased significantly ( from 2.4 to 1.7) with temperature, singnifying the generation of more ramified aggregates. The results obtained for this hydrophilic the generation of more ramified aggregates. The results obtained for this hydrophilic polymer contrast makedly with the aggregation of latexes stabilized by the hydrophobic polymer poly(N-isopropylacrylamide)(PNIPAM) which under es a coil-to-globule transition.

Optical absorption spectra, ZFS, ERP parameters and susceptibility of Ni2+ ions in Ni(mpz)4I2 crystal have calculated, using a complete configuration mixing uinfied crystal-field theory. All results obtained consist with the experimental data. A complete and reasonable explanation for the optical and magnetic properties of Ni(mpz)4I2 compound has been obtained on the analysis of the results obtained in this paper.

By using the stopped flow experimental method of LKB 2277 Bioactivity Monitor, thermograms of sever species of anaerobes have been measured under anaerobic condition. According to the thermokinetic model of the growth of bacteria, the thermokinetic properties of Bacteroides distasonis: multiplication rate constants, activation energy, the entropy of activation, Gibbs function of activation have been calculated.

The interactions of water-soluble metal porphyrins Cu(NECN) and Ni(NEAE) with calf thymus ds DNA and ss DNA have been investigated by microcalarimetry and UV spectroscopy. The results demonstrat that the reaction of Cu(NACN) with ds DNA is endothermic with the binding enthalpy △H=9.2 kJ•mol-1 for Cu(NACN), its saturated binding number is 4~5 base pairs, the reaction of Ni(NEAE) with ds DNA is exothermal with the binding enthalpy △H=-7.6 kJ•mol-1 for Ni(NEAE), its saturated binding number is 5-6 base pairs, the difference of their binding modes are mainly attributed to their metal ionic properties in porphyrine molecules which are studied in this paper. Watersoluble porphyrins, Cu(NACN) and Ni(NEAE) interact with ss DNA more intensive.