The adsorption of oxygen on silver has been studied by XPS. The results indicate that the surface pretreatment method may effect the adsorption ability of oxygen on silver.It is shown that at room temperature and low p_(O_2)(≤10~(-5)Pa) three adsorption states of oxygen have existed on surface and their Ols binding energies are 528.2, 529.7 and 532.2 eV respectively, corresponding to two different atomic and one molecular adsorption species. We find that one of the atomic oxygen species (E_BCOls=528.2 eV) may transform to another one (E_B=529.7 eV) when the exposure of oxygen increases. At larger exposure, some oxygen atoms have entered the bulk of silver and its E_B(O1s)=530.2 eV. According to the XPS difference spectra of valence band, the resonance of the adsorbate appears at 2.8—3.0 eV and 9.0 eV bolow E_F, which are similar to the results of UPS. It is suggested that the atomic and molecular adsorption species of oxygen coexist on silver surface.

Electric property across the Pt film-TiO_2 and Pt film-ZnO interface was characterized by the Ⅰ-Ⅴ curves. It was seen clearly that by H_2 treatment at high temperature the original rectifying property of the metal-semiconductor junction was changed into ohmic resistance contact.
Electron exchange capability at the Pt film-TiO_2 and Pt-ZnO surface was measured electrochemically by making contact with a solution of Fe(CN)_6~(4-)/Fe(CN)_6~(3-). It was illustrated that the H_2 treated SMSI sample was much more feasible to charge transfer than the non-SMSI ones and it worked well either anodically or cathodically, analogous to the metallic Pt.
By Auger depth profiling it was demonstrated that by heating Pt film-TiO_2 in H_2 interdiffusion at the metal-semiconductor interface happened, as a consequence the interfacial energy barrier for electron transfer was diminished and the charge transfer process greatly enhanced.

Under linear temperature increase condition thermal behaviors, mechanismfunction and kinetic parameters of thermal decomposition of 2,6-dinitrophenol obtained with a model CDR-1 instrument with the sealed cell of stainless steel are reported. The data are fitted to the integral, differential and exothermic rate equations by linear least-squares, iterative, combined dichotomous and leastsquares methods, respectively. The apparent activation energy, pre-exponential constant, reaction order and probable mechanism function (integral form) of thermal decomposition reaction of 2,6-dinitrophenol obtained by the logical choice method are 134±9 kJ mol~(-1), 10~(9.17±0.77)s~(-1), 0, and a respectively.

A.C. impedance is an extremely valuable tool for the interpretation of electrochemical reaction mechanisms and

cell characteristics.
We describe here instrumentation capable of measuring the capacitance and resistance of electrochemical cells under

conditions of varying cell voltage and/or measuring frequency.
Circuit
The principle on which the circuit is based (Figure 1) is that of phase-sensitive detection and is similar to methods

described previously [1] with two exceptions. In most impedance measurement circuits, the cell voltage is modulated and the

corresponding response of the cell current monitored. This sometimes presents aproblem in separating the cell response from

that of the control circuit and generally requires larger perturbation signals. In this case, a small (<10 μA) current

signal is applied with the control circuit isolated through L. Second, in this system, the measuuring frequency can be varied

using a ramp generator coupled to a voltage-controlled frequency oscillator.
The lock-in amplifier that was used (PAR Model 5204) contains two phasesensitive detectors that are driven by orthogonal

reference signals. Both cell resistance (in phase) and cell reactance (-1/ωC, quadrature) can be monitored simultaneously.

Any phase shift caused by the measurement circuit can be offset by substituting a standard resistor for the electrochemical

cell and adjusting the phase control of the lock-in amplifier. In all cases tested, this adjustment was less than ±2°.
Applications
The response of the measuring system to a dummy cell consisting of a 50 Ω resistor in series with a 50 Ω resistor and 1 μF

capacitor in parallel gave a spectrum that agreed with the theoretical prediction within 2%. In Figure 2, the differential

capacitance of a dropping mercury electrode in 1 molL~(-1) Na_2SO_4 solution obtained using the system under discussion is

compared with Grahame′s original data [2,3]. Curve b is for a solution saturated with N-heptyl alcohol. The agreement is

quite good with the exception of the adsorption peaks. The peak heights should be sensitive to the perturbation signal

magnitude in that higher amplitude perturbations tend to “average out” sharp peaks. The small current signal that was used

in the present case seems to improve the resolution of the capacitance peaks.
There an error in the original report by Grahame(2). The abscissas in Figures 20 and 21 should read, “E relative to the

normal mercury/mercurous sulfate electrode” instead of “E relative to the normal calomel electrode”. The reasons are as

follows:
1) Our numerous experiments using SCE reference electrode and normal mercury/mercurous sulfate reference electrode show

Grahame′s abscissa (in fig.21) is incorrect.
2) The related fig.20 of Grahame′s paper was quoted from Gouy (Ann. Chim. Phys. 8, 291). However, we found out in this

original paper Gouy used a large mercury pool asreference electrode. Since it is a normal sulfate solution, the

electrodepotential should related to mercury/mercurous sulfate electrode but not to NCE electrode.
3) From table 1 on page 451 in Grahame′s paper, the E~(MAX) (potential of the electrocapillary maximum) in Na_2SO_4 solution

is -0.48 V versus NCE. It agrees well with Frumkin′s data -0.47 V versus NCE (A.H.фрумкин et.al. КИНЕТИКА Э

ЛЕКТРОДНЫХ ПРОЦЕССОВ. 1952, p.31, table 1). If in fig.20 the maximum is -0.85 V “relative to normal

mercury/mercurous sulfate electrode”, since N-mercury/mercurous electrode is 0.335 V more positive that NCE, now the maximum

appears at -0.515 V releative to NCE electrode. It agrees well with other data.
Our intention of pointing out this minor error in Grahame′s paper is merely because this paper is generally accepted as the

classical paper with most authority in its own field and Figure 21 is widely quoted in numerous papers and text-books (e. g.

A. J. Bard, L. R. Faulkner, “Electrochemical Methods, fundamentals and Applications.” 1980. p.550, 551).
The performance of silver oxide electrodes is knowng to be sensitive to the magnitude of the charging current (4). Upon

chargin at 17 mA/cm~2 (Curve a, Figure 3), potential plateaux corresponding to
2Ag+2OH~-→Ag_2O+H_2O+2e~-
and
Ag_2+4OH~-→Ag_2O_3+2H_2O+4e~-
are observed prior to oxygen evolution (highest plateau). The potential decay curve displays three plateaux corresponding to

the reverse reactions
Ag_2O_3→AgO→Ag_2O→Ag
In concentrated electrolyte, the cell resistance reflects primarily the resistance of the surface layer. Verification of this

fact was achieved by measurement of the resistance during potential decay. The initial decay of Ag_2O_3 to AgO proceeds at

low resistance in accordance with the relatively high conductance of these compounds Ag_2O_3, 2×10~2 Ω~(-1)cm~(-1); AgO,

10~(-1) Ω~(-1)cm~(-1)). The transformation of the surface layer from AgO to Ag_2O proceeded concurrently with an increase in

resistance (Ag_2O3, 10~(-8) Ω~(-1)cm~(-1)). The resistance diminished upon discharge of Ag_2O to Ag. Rapid measurements of

this type facilitate successfull evaluation of Ag battery characteristics.
Complex plane spectra of iron oxide electrodes (s) were generated by continuous variation of measurement frequency during

experiments with both illuminated and non-illuminated electlodes. Analysis of the curves (Figure 4) provided an equivalent

circuit that explained the observed results. It was found that the internal resistance of the semiconducting oxide (R_(SC))

diminished under illumination simultaneousry with an increase in space charge capacitance. The capacitance and resistance

data obtained show promise toward routine evaluation of semiconducting materials and may facilitate optimization of

photoelectrochemical devices.
(This paper has been presented on 161st meeting of the Electrochemical Society, 1982, Montreal, Canada)

Mean activity Coefficients of HCl in concentrated hydrochloric acid solutions are determined by measuring emf′s of following cells (A). Ag-AgCl/HCl(m)/H_2(P)/Pt(black) (B). Ag-AgCl/HCl(m)/pH-glass electrode for HCl molalities from 0.01844 to 15.02 tool kg~(-1) at 25 ℃. Using observed emf data of ceils (A) and (B), mean activity coefficients of HCl are calculated, and their deviations are less than 1.2%. Within this molality range, “standard potential” E_G~0 of pH-glass electrode is a constant and its standard deviation is equal to 0.016%. The pH-glass electrode used has good reproducibility. Therefore, it is possible to determine the activity coefficients in high concentrated hydrochloric acid solution by using pH-glass electrode.
For concentrated hydrochloric acid in molality range 0.1844—15.02 mol kg~(-1) at 25 ℃, the lograrithm of activity coefficients of HCl can be expressed adquately by the equation:
logγ±=-0.5115/(1+1.471)+0.1069 m+7.412×10~(-3) m-6.637×10~(-4) m~3
+1.586×10~(-5) m~4
where m is the HCl concentration in molality, γ± is its activity coefficients. Using this equation, activities of solvent H_2O have been calculated.

La_(1-x)Sr_xCoO_3 has been studied by XPS. It is showed that the La 3d_(5/2) spectrum is a doublet. The peak of higher one of BE is assigned to a shake-up satellite, which results from that 2p electrons of oxygen transfer to the empty 4f orbital of lanthanum. The ratio R of the intensity of shake-up satellite to parent peak is a measure of covalency of La—O.R, and hence the covalency of La—O increases with the increasing stronium content, The R is called COVALENT FACTOR. It was found that if stronium was partly substituted for the place of lanthanum, it would influence the covalency of La—O. The covalency of Co—O decreases with the increase of stronium content, while ionicity of Co—O increases, which results in a change of reducing temperature of cobalt in La_(1-x)Sr_xCoO_3.
We succeeded in explaining the reasons of both segregation of lanthanum of LaCoO_3 and no segregation when stronium was partly substituted for the place of lanthanum.

Five adsorbed systems have been studied by using exponential heating desorption. Those are benzene/zeolite HZSM-5, benzene/zeolite NaY, benzene/zeolite rare-earthe-Y, benzene/mordenite and n-hexane/mordenite. The experiments proved that the relation between activation energy of desorption and temperature of most desorption rate is linear, i.e. E_d=KT_m.
The data of exponential temperature programmed were analysed and compared with those of linear temperature programmed. The values of various kinetics parameter are coincided. Their activation energies are shown in Table.
The following kinetics parameter equation of exponential temperature programmed has been derived:
lnT_m/a=E_d/RT_m+lnE_d/ARnθ_m~(n-1).
and the equation has compared with that of linear temperature programmed:
lnT_m~2/β=E_d/RT_m+lnE_d/ARnθ_m~(n-1).| It is found that the effect of temperature deviation, ΔT, on all parameter is less (2T+ΔT) times by using equation of exponential temperature programmed than that of linear temperature programmed.
Through these experiments we found that the temperature control of exponential temperature programmed is easier than that of linear temperature programmed.

Ni/γ-Al_2O_3, Ni/γ-Al_2O_3-La_2O_3 (La_2O_3 6.7%)and Ni/γ-Al_2O_3-La_2O_3 (La_2O_3 11.7%) catalysts were prepared by incipient wetness technique. The particle size distribution (Fig.9) and the average size of nickel in these catalysts were determined by Transmission Electron Microscopy (TEM). Average particle size could be compared with the data determined by X-Ray Diffraction (XRD)(see Table 3). It has been found that the particle size of nickel in catalysts is decreasing (Table 1) and activity of methanation is increasing (Fig.2) as adding La_2O_3 to Nicatalyst. Results of TEM and XRD in this paper support the model suggested by Xie Youchang et. al., of close-packed monolayer La_2O_3 dispersed on γ-Al_2O_3 surface, if the amount of La_2O_3 is less than the threshold value (0.28 La_2O_3/100 m~2 γ-Al_2O_3). X-Ray line broaden of γ-Al_2O_3 lattice, due to La_2O_3 highly dispersed on the surface of alumina.

Fe K absorption spectra of an electrically conductive polymer——FeCl_3-doped polythiophene and model compound [N(C_2H_5)_4][FeCl_4] were measured with a laboratory EXAFS system, which utilizes a high power rotating-anode X-ray generator (Rigaku model RU-1000) as a X-ray source. The analysis of observed EXAFS data shows that Fe atom is surrounded by four Cl atoms with Fe-Cl distance of 2.19. It is concluded that the dopant exists mainly in the form of FeCl_4~-. The result provides a direct structural information that strongly supports the proposition: the doping process is as follows
2FeCl_3+e~-→FeCl_4~-+FeCl_2

The kinetic behaviors of schlögl's model A+2X<=>3X and X<=>B has been studied under the continuous flow stirred reaetor(CSTR)conditions. The parameters' regions, in which the reaction system exhibits all kinds of different kinetic behaviors e.g. bistability and limit cycle oscillation, can be divided by the phase plane method. The system may exhibit oscillation or bistability for some range of flow rates under the constraints of all other parameters being fixed. This method, with advantages of simplicity in calculation and explicitness in physical background, offers an effective path for designing chemical oscillation and predicting other kinetic phenomena.

The crystal and molecular structure of the title compound was determined by X-ray analysis. The intensities of 2991 independent reflections with I>2σ were measured by an Enraf-Nonius CAD_4 diffractometer with Mo-K_α radiation.
The crystal belongs to space group P21/c with cell dimensions a=1.8807(3), b=0.5786(1)。c=2.0557(6) nm, β=116.86(1)°and z=8.
The structure was solved by Patterson function and direct method, and refined by full matrix least squares with 2991 (I>2σ) reflections. The refinement converged at R=0.035.
There are two acetyl ferrocene molecules in an asymmetric unit. The geometrical features of the molecules as well as the characteristics of molecular packing in the unit cells are considerd.

Two 1,1'-disubstituted ferrocene organometallic compounds 1,1'-dihydroxy-methylferrocene (Ⅰ) and 1,1'-diformylferrocene (Ⅱ) have been synthesised. The ~(13)C NMR spectra in CDCl_3 solution have been determined and assigned. A theoritical calculation of ~(13)C NMR chemical shift based on our INDO/σ program has been applied to these two compounds which included d orbitals. These are the most complicated compounds up to now for the chemical shift calculation, It is satisfied for the trend between the theoritical calculation and experiment.

A propylene hydroformylation system in presence of the rhodium-phosphine catalyst has been monitored with a gas-liquid chromatograph. It has been proved that the system is a chemical oscillation system in certain conditions.
The experiment has shown that the oscillation of this system requests[C_3H_6]/[H_2+CO]>1 in gas phase.
The action of the solvent is quite special, i.e.a suitable quantity of tripolymer of n-butyladehyde has to exist. The hydroformylation reaction will not go on if the content of the tripolymer is too high, and the oscillation phenomenon will not occur if its content is too low.
Since until now there are no reports about the effect of butyladehyde properties on this catalytic reaction and about the concentration oscillation phenomenon of the rhodium-phosphine catalyst system, the progressive study of this system will be ver yinteresting.

The complex of Co(C_(13)H_(14)N_2)Cl_2 was prepared and crystal structures of the Iigand and the complex were determined by X-Ray diffraction. The crystallogr- aphic data and atomic coordinates with equivalent isotropic of the two structures are listed in Table 1 and Table 2 respectively. The tetrahedral coordination is found in the complex of Co(C_(13)H_(14)N_2)Cl_2. The torsion angle between pyridine ring and benzene ring is 5.0° in C_(13)H_(14)N_2 and 73.7° in Co(C_(13)H_(14)N_2)Cl_2. The confor- mations of the ligand in two crystal structures are very different (see Fig.2). The differences of the torsion angles of τ_1, τ_2, τ_3 and τ_4 between conformation 1 (conformation of C_(13)H_(14)N_2 in crystal state) and conformation 2 (conformation of C_(13)H_(14)N_2 in Co(C_(13)H_(14)N_2)Cl_2 crystal state) are 22.5°, 79.1°, -113.2° and 63.3° respectively. EHMO and DPCILO calculations were applied to describe the change of ligand conformations.

The rheological properties of benzene and heptane solutions of cobalt monooleate soap have been investigated. The solution viscosity increased up to a steady equi- librium value with aging time. A remarkable non-Newtonian behavior was observed even with dilute soap solutions. The thickening ability of cobalt monosoap in non- polar media may be ascribed to the formation of polymer chains through the coo- rdination bonding between soap molecules. The high solution viscosity decreased to the same level as the solvent alone in the presence of small amounts of additives containing groups with strong coordinating ability with cobalt atom.

An approach of theoretical calculation of Cibbs Free Energy of ionic solvation has been proposed. A new treatment of electrostatic interaction between ion and solvent molecules located in the first solvation layer has been shown. Contribution of solute-solvent interaction to energy calcuiation has been considered. Born equation was used in the calculation of electrostatic energy out of the first solva- tion layer. Scaled particle theory was used for non-electrostatic interactions. Re- pulsion energy was estimated by the formula given by F. H. Lee and Y. K. Tai. Calculations of various kinds of ions in H_2O, DMF and PC are in good agreement with experimental values.

Using N_2 laser as an excited source, the fluorescence spectra of ethanol solu- tions of rhodamine 6G(Rh6G) and N,N′-dimethyl-carbothiocyanine iodide(DMTC) mixed at various concentrations have been studied. The results show that Rh6G and DMTC compose donor-accepter pair and exist intermolecular energy transfer effect. By means of measuring the relation between DMTC fluorescence intensity and Rh6G concentration, we have discussed the mechanism of Rh6G-DMTC energy transfer and have deduced the relative expressions of accepter fluorescence intensity and donor concentraton for both radiative transfer and Förster transfer processes.

A Flow-DTA adsorptive calorimetric system constructed by the combination of Differential Thermal Analysis (DTA) and Gas Chromatograph is described in this paper. Through the column thermotank designed specially the DTA cell and the Katharometer are combined. A system for the inputting of sample taking the form of a rectangular pulse is assembled. The higher sensitivity and lower noise level and synchronism of DTA and Katharometer response make it possible to determine the heat effects in various adsorption processes. The reliability of this method has been verified by the fact that the results obtained in this paper are consistent with those determined by the adsorption microcalorimeter and the fact that the experimental data of adsorption equilibrium and of calorimetric adsorption heat are in agreement with each other. The system is available to investigate the adsorption and catalysis in the conditions which are approximate to those in the industrial reactions.

~(23)Na~+ chemical shift of NaClO_4 in mixed solvents of water-acetone,water- acetonitrile, and water-ethanol and of NaBPh_4 in methanol-DMF, methanol-benzene, and methanol-dioxane were measured. By means of iso-solvation point the sol- rating abilities were compared as water>acetone≥acetonitile≥ethanol and DMF> methanol. The preferential solvation free energies of Na~+ for the pairs solvenst, methanol-DMF and water-acetone, were evaluated as -2.7 kJmol~(-1) for DMF to methanol and 4.6 kJmol~(-1) for acetone to water.
~(23)Na~+ chmical shift in methanol-benzene is independent of the content of benzene. It verified the simple solvation modle for ion in methanol-inert solvent mixture. However the chemical shift of ~(23)Na~+ in methanol-dioxane mixture varies with the composition of solvent. The linewidth of Na-23 resonance peak increases dramtically with the increasing of dioxane. It seems that the dioxane molecules disturb the primary solvation shell of Na~+ in methanol and result a unsymmetrical immediate surrounding for Na~+ cation.

The binary systems composed of alcohols and other organic solvents, both in theory and in practice, are important to us. Researches for the thermodynamic properties of these systems can not only provide reliable data and empirical rules for science and technology, but also help to investigate the states, structures of the solutes and sol- vent in solution as well as their interactions. In this series, by measuring the excess thermodynamic functions (such as the heats of mixing, volume changes on mixing and excess free energies) for the systems of C_1 to C_(10) alcohls with various organic solvents we will explore the influence of the size and structure of the molecules present in mixtures on excess termodynamic functions, and further discuss these effects from theories of solution.
In the first part, molar excess enthalpies of methanol+, ethanol+, n-propanol+, n-butanol+and n-amyl alcohol+benzene at 298.15 K and under normal pressure have been measured with a Picker flow microcalorimeter. The results obtained was slightly higher than those of the available literature data. Maximum values of H~E for these systems are situated on 0.30—0.33 mole fraction of alcohols. Molar excess enthalpies of the titled systems increase with chain length of the alcohols, whereas the difference between two neighbouring alcohols decrease with increasing of the number of carbon atoms in alcohol.

An experimental study of the chemiluminescent reaction of Sn with N_2O and O_2 is first performed in a supersonic flow apparatus by using the electric-arc plasma technique to generate atomic Sn vapor. The temperature and pressure in the reacton zone are 900 K and 1-10 torr, respectively. The emission spectra of SnO (a~3Σ~+-X~1Σ~+) are recorded using an optical multichannel analyzer (OMA) at different reaction pressures and the dependence of the relative vibrational population of the product SnO(a~3Σ~+), on the pressure has been presented. The vibraitional relaxation rates of the SnO (a~3Σ~+) by Ar and Ar+N_2 had been calculated as ～10~4 torr~(-1) s~(-1) by the leastsquare fit of the experimental data. The emissions from the electronically excited states, b~3Π and a~3Σ~+, in the reaction of Sn+O_2 can be explained in terms of the reactions of Sn_2+O_2 and Sn_2+O. An unusually high population of a~3Σ~+v′=1 in the reaction of Sn+O_2 is also found. The results are compared with those obtained in high-temperature-fast-flow reactor (HTFFR) and the reaction mechanism is discussed.

In this paper, the scaled particle theory (SPT) is improved by considering various interactions among particles in solution and then is applied to ternary sys- tems with a polar organic compound.
The salting effect constants of di(2-ethyl-hexyl) phoshoric acid (D2EHPA) in alkali chloride solutions were determined by tracer technique. By comparing the results calculated by the improved SPT formulas with the experimental values, it seems that the improved SPT formulas are much better than the previous if the parameters are chosen properly.
It is found that the calculated results are sensitive to the ionic radii and the hardcore diameter of the non-electrolyte. A method, based on the packing factor, is also suggested to estimate the hardcore diameter of the non-electrolyte.

Based on the results of phase plane analysis in paper I and using the technique of linear stability analysis and numerical simulation, the dynamic be- haviour of Schlögl model in CSTR is further analysed. It is shown that, with in- creasing the input concentration x° of species X but fixing the values of other parameters, the system may undergo the bifurcation from one steady state to three steady states and in turn to one steady state again, shown as in Fig.2.
Linear stability analysis shows that only one of the three branches of steady states for A From the point of view of bifurcation theory, above discontinuous transiton belongs the saddle-node transition, that is, the saddle point and node approach each other, merge into one compliated multiple singular point, and finally disappear and a limit cycle apears. This result would be helpful for explaination of some abrupt transition phenomena between steady state and oscillatory stte observed in some physical-chemical systems, such as B-Z reaction system.

In this paper, ZnO/γ-Al_2O_3 system has been studied by XRD and XPS. Ex- perimental results show that ZnO reacts with γ-Al_2O_3 in solid state extremely readily, and it can be observed after heating at 240 ℃.
The structure and state of samples depond on the conditions of calcination and the composition of samples. The samples with less ZnO are made up of zinc-defi- cient zinc aluminate (Zn_xAl_2O_(3+x), 0 It was estimated that most samples except those calcined at high temperature have not reached the equilibrium states. So, their structure and character should be closely related to the conditions of preparation and operation.

In this artical, a new concept of local symmetry for chemical reaction is used to produce the correlation diagrams and the curves of total energe of elec- trons for various cheletropic reactions, i.e. the odd-even selection rules for eheletropie reactions are obtained.

This investigation is related to solubilisation process of aqueous micellar solu- tion containing nonpolar m-xylene or moderately polar benzyl alcohol and surfac- tant sodium dodecyl sulfate (SDS) by high resolution proton nuclear magnetic resonance spectroscopy (~1H-NMR).
The examined results indicate that the long chain methylene in SDS shows a singlet signal for m-xylene/SDS/H_2O system,while it is split into an up-field signal and a down-field signal for benzyl alcohol/SDS/H_2O system. From the de- pendence of chemical shifts of SDS on solubilisate concentration, it is ascertained that at low solubilisate contents m-xylene or benzyl alcohol is solubilised by adsorption at the micelle-water “interface”. With further addition of m-xylene, it is solubilised and uniformly distributed along the hybrocarbon chain of surfactant. When mole fraction of m-xylene in surfactant is about 0.34, m-xylene goes predominantly the hydrocarbon chain of hte surfactant molecules. Whereas, benzyl alcohol solubilisation is probably localized in the palisade layer. It is orientated in such a manner ring is directed towarde the micellar interior. When a benzyl alcohol content approximates to 0.77 mole fraction, benzyl alcohol may go predominantly to the centre of the micellar interior core.
The above-mentioned results are also discussed theoretically in this paper.

The non-orthogonal localized molecular orbitals (NOLMO) and Fock energies of σ_(C-H) and σ_(C-C) bonding orbitals, and inner shell orbitals of carbon atoms in various hybridized molecules were evaluated. It was shown that NOLMO and the Fock energies are transferable among various hybridized molecules. It is possible, therefore, to calculate certain chemical and physical properties of big molecules by means of NOLMO of small molecules.

Signal averaging technique was used to detect the weak photoelectric responses. at the interface of unpretreated 1Cr18Ni9Ti stainless steel electrode/solution over the visible range of radiation. Photoresponse of open-circuit electrode potential curve and potential dependence of the peak-peak photovoltages were obtained quantitatively for the first time. Similarity between the photoresponses of stainless steel and those of thicker Fe_2O_3 film suggests the existence of very thin n-type semiconductor film on the surface of stainless steel and the applicability of semiconductor physics to such thin film within proper limits. This technique may be developed into and improved in-situ method to characterize the structures and passive films at various metal/solution interfaces.

Crystal structure of MBILF-BTRY complex was successfully solved by molecular replacement method and its 3-dimensional molecular model was thereby derived.
Mung bean trypsin inhibitor belongs to Bowman-Birk inhibitor group, which is by far the most complicated among the ten fundamental groups of serine protease inhibitor. Neither the 3-dimensional structure of Bowman-Birk inhibitor group nor the stereoscopic conformation of its complex with protease has ever been reported. The crystallographic data of MBILF-BTRY complex are found to be a=....

The kinetics and mechanism of the thermolysis for five model compounds were studied in tetralin under N_2 pressure about 50-60 atm. The results show that:
(1) Diphenyl methane and diphenyl ether are stable under 435 ℃ for 2 hours reaction, which implies that the cracking of C—C and C—O bounds in coal liquefaction is not similiar to one of these compounds.
(2) The reaction of thermolysis of dibenzyl and phenyl benzyl ether are first Order and can he explained by free radical mechanism. Experimental rate constants are well consistent with the results of thermochemical kinetics calculation.
(3) The thermolysis of dibenzyl ether is well explained by te intramolecular hydrogen transfer model. Benzyl aldehyde produced by reaction is further deoxygenated. This is probably a very important deoxygenation process in coal liquefaction.

By means of FT-IR and subtraction techniques the absorption spectra of Poly A film have been studied systematically in the 4000 to 800 cm~1 region at (25±1) ℃ as a function of relative humidity (from 0％ to 100％) at static equilibrium. According to the peak position and intensity changes of infrared bands it proves that the hydration of Poly A has happened mainly on the-NH_2 group of pbase, -PO_2 group and ribose ring; and the possible hydrating sequence is as shown in Fig.9. In comparision with the previous investigators~[2] many new informations are obtained. First, the —NH_2 band (～1712 cm~(-1)) shows strongest variation in intensity at RH≤30% (Fig.4) and obvious frequency shift at RH≥75% (Fig.6). So it is one of the strongest hydrating sites. Then, the P=0 band (～1240 cm~(-1)) does not only behave as a 20 cm~(-1) frequency shift pointed out by Falk but splits into two peaks and coexists at high relative humidity (see Fig.3 and Fig.5). Besides, the spectra of water molecule also varies obviously and splits into multiple peaks during hydration (Fig.7). This indicates that the molecules bonding to Poly A have different structure status.

In the presence of electron donor, molybdovanadophosphoricacid (H_(3+n)PMo_(12-n) V_nO_(40)) are proved to possess catalytic activities in oxygen activation and benzene hydroxylation. O_2 absorption kinetics and hydroxylation activity are different for the two reducing agents used in this paper—ascorbic acid and sodium sulfite. Based on the results obtained from potentiometric titration, cyclic voltammogram measurement, electrolytic reduction hydroxylation and UV, ESR spectrum, plausible mechanisms of O_2 activation for both reducing systems could be drawn. Being reduced by ascorbic acid, the anion of heteropoly acid might directly coordinate to O_2 by transfering 3 electrons to it. The control step may be the coordination of O_2 to reduced anion. But in sodium sultite medium, the electron donor might directly take part in the process of O_2 activation forming a precursor complex with the anion. The reducing coordination of electron donor with anion could be regarded as the control step in this system.

The crystallite sizes and degrees of lattice distortion of annealed PET fibers have been determined with the variance-range functions of 105 diffraction profile with the assumption that the crystallites in the materials are paracrystalline. The corrections of the diffraction profile data were simple and reliable because there was not any overlapping with other reflexions in tie range of 2θ=35°—51°.
It has been shown that: (1) the use of the variance-range function for the determination of crystallite size results in a “number-average” size; (2) annealing produces larger crystallite sizes and smaller degrees of lattice distortion; (3) the correlation between the crystallite sizes and distortion factors is in good agreement with Hosemann′s a~* law~[11].

By using a precision automatic adiabatic calorimeter the heat capacity of hydrazine nitrate in the temperature range of 220-370 K have been measured. The heat of fusion, melting point and entropy of fusion for the sample have been obtained from the results of heat capcity measurements. The precision of heat capacity measurements for hydrazine nitrate is ±0.2％, as shown by the root-mean-square (r. m. s.) of the percentage deviation, and the relative error for heat of fusion measurement is 0.1％. In order to varify the reliability for all of these measurements we have determined the heat capacity, heat of fusion as well as the melting point of pure ice with the same apparatu and the results were found to be in agreement with the data in literature. Then, the heat of fusion and melting point of hydrazine nitrate have been measured with the SETARAM high temperature calorimeter. The results obtained by the two apparatuses coincided with each other. Besides, the purity derived from the heat capacity measurements of the sample is in agreement with the results from chemical analysis. The facts show that the data from calorimetric measurements for hydrazine nitrate are reliable.

Crystal Raman (40—3100 cm~(-1)), infrared (70—3100 cm~(-1)) spectra and depolarization ratios of some Raman bands of dibenzyl disulphide have been measured. In view of the specific oriention of dibenzyl disulphide molecules in crystal cell, the crystal can be considered approximately as a single molecule in crystal Raman experiment.
Normal coordinate analysis of the molecule has been carried out based on force field of benzene proposed by Pulay and that of sulphides given by Shimanouchi. Four force constants of S—S, S—C, SSC and SCC are proposed and refined by observed frequencies.
All vibration bands, from 180 to 3100 cm~(-1), of dibenzyl diulphide are assigned by comprehensive information of frequencies, in tensities of crystal Raman and infrared bands, depolarization ratios, normal coordinate calculation and empirical assignments of similar compounds.

The diffusion coefficient D of hydrogen in TiNi alloys was determination with electrochemical method at 20±0.3℃. The value of D was (6.45±0.78)×10~(-7) cm~2·s~(-1). (fig.1,2). The activity energy of hydrogen diffusion in TiNi alloy was. 16.59 kJ·mol~(-1) (fig.3). The data of X-ray protolelctron spectroscopy (XPS), auger electron spectroscopy (AES), scan electron microscop (SEM) and energy dispersive analysis of X-ray (EDAX) showed that after charged-discharged hydrogen several cycls by electrochemical method, a layer of titanium oxide which contains no nickel was coated on surface of TiNi alloy electrode, beneath this oxide layer there was a Nickel-rich alloy layer, in which the ratio of titanium to nickel is 1:1.28. Thus we concluded that there is a layer of Nickel metal beneath the oxide coating surface. This results coincide with the conclusion of van waldkirch~[15].

The equilibrium geometry and hyperfine coupling constants of cation CH_2CO~+ have been calculated by the UHF method, within the ab initio MO LCAO SCF approximation. The minimal basis set STO-3G was used. The ground state of this cation is ~2B_1 and it is a π-radical. Compared with its neutral parent molecule, the cation has a markedly long C=C bond (0.14138 nm) and a slightly short C=O bond (0.11738 nm), which have been explained by raeans of the analysis of their electronic structures.
Based on the theory of Amos and Snyder, annihilation of the quartet contamination in the UHF wavefunction results in an approximate pure doublet wavefunction. The isotropic hyperfine coupling constants a_H of cation CH_2CO~+ were evaluated from both the spin densities without and with quartet annihilation, which are 49.9G and 16.3G, respectively. The latter one is close to the experimental value (≈20G).

The complexes, Sm(TTA)_4·HP and Dy(TTA)_4·HP, have been prepared, and their UV-VIS-NIR absorption spectra measured. The matrix element expressions with I=1/2 to 15/2 of the configurations f~5 and f~9 in a D_4~* symmetry field were derived with Double Sphere Coordination Point Charge Field Model. And the influence of change in symmetry of complex unit R_EO_8 on the DSCPCF splitting of their levels was discussed. Based on theoretical ealcalation, the intra-f transition peaks in the absorption bands were assigned.