ON THE OVERLAPPING ATOMIC-SPHERE MSW-X_α THEORY

By means of four different kinds of two-center expansions of the free-space Green function, the generalized scattered-wave molecular-orbital theory proposed by Johnson is resolved to approach the overlapping atomic-sphere MSW-X_α method. The improved result for the overlapping atomic-sphere is obtained to keep the computational advantages of the well-known nonoverlapping atomlc-sphere model without involving multicenter molecular integrals.     

APPLICATION OF MONTE CARLO METHOD TO REMOTE SENSING OF HUMIDITY

In this paper, the principles and technique of obtaining the vertical profile of atmospherichumidity with the Monte Carlo method are introduced, Samples (463 in total) for Beijing,Shanghai and Haikou in winter and summer during the years 1970--1975 are tested numerical-ly. The inferred relative humidity profiles re in good agreement with the observations byradiosonde in the lower atmospheric layer. The mean relative errors are about 10% andwithin 30% in the lower atmosphere and in the upper troposphere respectively. The char-acteristics of kernel functions in microwave channels and some factors which affect theaccuracy are also discussed.     

APPLICATION OF MICROWAVE IRRADIATION TO THE SYNTHESIS OF SOME ALKALI METAL METAVANADATES

Application of microwave irradiation to the syhthesis of some alkali metal metavanadates in a fraction of time required by the conventional synthetic method (2min for LiVO_3, 3.5min for NaVO_3) is described.     

APPLICATION OF IMPROVED MS—X_α METHOD TO d—d TRNSITION ENERGIES OF TRANSITION—METAL COMPLEX

Based on X_α multiple scattering one-electron wave functions, a way for solvingthe many-electron Schrodinger equation by means of irreducible tensor method is reported. As anapplication, the analysis of the spectra of molecule NIF_6~(4-) is presented.     

ELECTROCARBOXYLATION OF ORGANIC COMPOUNDS WITH CARBON DIOXIDE CATALYZED BY METALLOPORPHYRINS(Ⅱ)——ELECTROSYNTHESIS OF SOME ORGANIC COMPOUNDS WITH CO_2 CATALYZED BY CoTPP

The catalyzation of CoTPP for electrocarboxylation of alkyl halides, alkenes and ketones with CO_2 are studied. The electrocarboxylation of these organic compounds with CO_2 in the presenec of catalyst can occur at more positive potential than that of no catalyst. The products of electrocarboxylation were identified by UV, IR and GC-MS. The electrocarboxylation mechanisms of different organic compounds are discussed.     

AN SCF-CI STUDY OF HIGHLY EXCITED VIBRATIONAL STATES OF BENT TRIATOMIC MOLECULES AND ITS APPLICATION TO O_3

A self-consistent-field—configuration interaction(SCF-CI)procedure of studying highlyexcited vibrational states of bent triatomic molecules is suggested and its application to O_3 is investigated.     

STUDY ON FINITE ELEMENT METHOD APPLIED TO HARTREE－FOCK－SLATER CALCULATIONS FOR LINEAR MOLECULES

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STUDY OF DERIVATIZATION OF PROTEIN WITH A EUROPIUM CHELATE AND APPLICATION TO HIGH-PERFORMANCE LIQUID CHROMATOGRAPHY

A europium chelate of 5-chlorosulfoyl-2-thenoyltrifluoroacetone(CTTA)was investigated for precolumn derivatization ofprotein for high performance liquid chromatography.This new label was highlyfluorescent and suitable for time-resolved fluorometric detection.Thedetective limit of protein is less than 0.3ug in sample with a volume of100ul.Theoretically,the new label can also be used in gel electrophoresisand protein blotting.     

THE PRECURSOR OF INSTABILITY FOR NONLINEAR SYSTEMS AND ITS APPLICATION TO EARTHQUAKE PREDICTION

By analysing the instability process of various nonlinear systems, we conclude that their instability precursors are the continual heightening of the response rate or response ratio.Applying this theory to earthquake prediction, we adopt the periodical change of the stress in crust caused by the tide-generating force as the loading and unloading. If we can measure the ratio of the response (such as crust deformation, gravity and seismicity) during the loading period to that during the unloading period, this parameter must contain some characteristic information about the seismogenic process.With nine earthquakes (M≥7) data that occurred in Chinese mainland during 1970-1988, we take the sum of square root o?energy of small earthquakes, which is called the released strain by Benioff, as the response to the tidal loading and unloading. We find that the response ratios of seven earthquakes increase obviously before the main earthquakes.     

THE APPLICATION OF PARTIAL MELTING MODEL TO THE STUDY ON PETROGENESIS OF SOME SPECIES OF GRANITIC ROCKS IN SOUTHERN CHINA

71 REE data of 30 granitic rock species in southern China were collected. According tothe equilibrium partial melting model, the mineralogical and chemical compositions of theresidual phases as well as the melting degrees were calculated, which led to the determina-tion of the source materials of these granitic rock. The result shows that there are two typesof petrogenetic rocks among them, i.e. crustal granite and mixed granite. And the mixedratios were obtained for the latter case. A brief discussion on the factors affecting the REE patterns is also made.     

APPLICATION OF THE MOMENT METHODS TO ANALYSIS OF X-RAY DIFFRACTION LINE PROFILE FOR PA1010-BMI SYSTEM

Pure X-ray diffraction profiles have been analysed for polyamide 1010 and PA1010--BMI system by means of multipeak fitting resolution of X-ray diffraction.The methods ofvariance and fourth moment have been applied to determine the particle size and strainvalues for theparacrystalline materials.The results indicated that both variance and fourthmoment of X-ray diffraction line profile yielded approximately the same values of theparticle size and the strain.The particle sizes of(100)reflection have been found todecrease with increasing BMI content,whereas the strain values increased.     

APPLICATION OF THERMAL ANALYSIS TO THE QUICK DETERMINATION OF THE PROXIMATE ANALYSIS ITEMS AND CALORIC VALUE FOR COAL

A research on the application of a TG-DTA(thermal gravimetryaifferential thermal analysis)to the quick determination of moisture,organic volatilefixed carbon,ash and caloric value for coal is described.     

ELECTROCARBOXYLATION OF ORGANIC COMPOUNDS WITH CARBON DIOXIDE CATALYZED BY METALLOPORPHYRINS(Ⅰ)——CATALYTIC ACTIVITIES OF METALLOPORPHYRINS FOR ELECTROCARBOXYLATION OF BENZYL CHLORIDE

The electrocarboxylation of benzyl chloride with CO_2 catalyzed by metalloporphyrins and the effects of different kinds of central metals and ligands on catalytic activities are reported. These metalloporphyrins whose central metals can form corresponding M (Ⅰ) complexes such as CoTPP, FeTPP have high activities. With water-soluble porphyrin ligands such as TPPS, TTMAPI, the corresponding metalloporphyrins have high catalytic activity. Electron-with-drawing groups on the porphyrin ring cause the lowering of activity.     

LABELING OF PROTEIN WITH A NEW EUROPIUM CHELATE OF 5-CHLOROSULFOYL-2-THENOYLTRIFLUOROACETONE(CTTA)AND APPLICATION TO IMMUNOASSAY

We describe for the first time the synthesis and the optimal conditions for proteinlabeling with a new fluorescent probe,5-chlorosulfoyl-2-thenoyltrifluoroacetone(CTTA),whicb forms ahighly fluorescent conplex with Eu~(3+) when conjugated to protein.The labeled proteins werecharacterized by absorbance and fluorescence measurements and the effect of labeling on thebiological activity of sone proteins was also studied.It is shown that the new label is suitablefor applications in time-resolved fluoroimmunoassay.     

A FINITE DIFFERENCE-LEAST SQUARE TECHNIQUE FOR SOLVING TIDAL WAVE EQUATIONS WITH SPECIFIC APPLICATION TO THE MODELING OF M_2 TIDE IN THE HUANGHAI SEA

It is pointed out in this paper that the information usually available is not fully utilized in the traditional methods of tidal numerical computions. The governing equations, the essential and natural boundary conditions and the empirical data are incorporated in tho present model to form an overdetermined problem. A finite difference-least square technique is proposed to solve the problem. The application to modeling the M_2 tide in the Huanghai Sea(Yellow Sea) shows the advantages of the technique.     

ELECTROCHEMICAL METHOD FOR THE DISSOCIATION OF THE COMPLEX OF EUROPIUM NITRATES WITH BENZO－15－CROWN－5

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AN EXTENSION OF THE METHOD FOR PREDICTING PERMEABILITY THROUGH POLYMER MEMBRANES FROM SIMPLE GASES TO WATER VAPOR

It is found that there is a linear relationship between log P_w and the parameter termV_f/0. 5 E_(coh)[1+(δ_w-δ_p)~2/δ_p~2], from the water permeability (P_w) data of 21 polymerscovering 4 orders of magnitude. This correlation may be useful in choosing membranematerials for dehumidification of gases.     

MOLECULAR CLOSE-PACKING METHOD AND ITS APPLICATION TO CRYSTAL STRUCTURE DETERMINATION OF DESHEXAPEPTIDE (B25--B30) INSULIN

Based on the molecule-packing theory, we defined a molecule-packing function express-ing the compatibility of packing among the symmetry-related molecules in a unit cell. Acomputer program imitating the close-packing of molecules in the objective crystal latticeand giving the function value of each rotation and translation of the molecule in the unitcell was performed, and it therefore made the close-packing of molecules expressquantitatively. This method not only could judge a correct solution from several peaks ofthe rotation or translation function but it may also independently, quantitatively and quicklysolve some specific problems of rotation and translation. Using known structure of despenta-peptide (B26--B30) insulin as an example, the effectiveness of this method and its programwas inspected, and this method was successfully applied to solving the translation problem ofthe unknown structure of deshexapeptide (B25--B30) insulin. The molecular close-packingmethod proved by the results of R--search     

EXTENDED KINETIC ISOTOPE METHOD——ITS APPLICATION TO THE ANALYSIS OF BUTENE OXIDATIVE DEHYDROGENATION REACTION NETWORK OVER THREE CATALYSTS

The "Extended Kinetic Isotope Method" (EKIM) is presented in this paper in detail. The EKIM is applied to the analysis of butene oxidative dehydrogenation reaction network over Bi-Mo-P, Sn-P-Li and ferrite catalysts, including reversible isomerization between the three n-butene isomers, selective oxidation of n-butenes to butadiene, and totaI oxidation of n-butenes and butadiene. The reaction orders of selective and total oxidation reactions, as well as the rate constants of the 13 step reactions, have been estimated. From the results obtained, it is suggested that the rate determining step in the selective oxidation of butenes over the Bi-Mo-P and Sn-P-Li catalysts should be the abstraction of first hydrogen to form allyl intermediate. However, over the ferrite catalyst, the second H-abstraction from allyl intermediate rather than the first one might be the rate determining step. Mechanisms of selective oxidation and isomcrization reactions over the three catalysts are also discussed.     

LINEAR COMBINATION OF UNIT ORBITAL APPROXIMATION (Ⅱ)——A QUANTUM CHEMISTRY METHOD FOR THE POLYMERS WITH NON-PERIODIC BOUNDARY CONDITIONS

In this article we give a new quantum chemistry calculation method, and get the eigenequation using the nearest neighboring approximation, and deduce the formula for calculating the ordered polymers with terminal functional groups. Using polyene as an example, the results calculated show that the method given in this article if efficient for the quantum chemistry calculation of ordered polymers with non-perlodic boundary conditions.