A=190区奇奇核超形变带顺排涌动量的相加性

利用推转玻尔-莫特森模型指定的能级自旋,研究了A＝190区奇奇核194Tl和196Bi超形变带的顺排角动量的相加性．194Tl的6条超形变带中,有4条满足顺排角动量的相加性规则,而196Bi的超形变带不满足这个规则．     

Total cross sections for electron scattering from sulfur compounds

The original additivity rule method cannot give good results for electron scattering from SO,SO2,SO2Cl2,SO2ClF,and SO2F2 molecules at low energy,because the electron-molecule scattering is simply reduced to electron-atom scattering.Considering the difference between the bound atom in a molecule and the corresponding free atom,the original additivity rule is revised.With the revised additivity rule,the total cross sections for electron scattering from these molecules are calculated over a wide energy range below 3000 eV and compared with the available experimental and theoretical data.A better agreement between them is obtained.     

Derivation of ligand σ- and π-bonding parameters from density functional theoretical calculations and Bursten ligand additivity relationships

New ligand additivity equations, based on the Bursten model, describing dπ orbital energies in square-planar and square–pyramidal complexes are proposed and tested for hypothetical binary Cr(0) and Mn(I) complexes of CO and CNMe. Density functional theory calculations are used to calculate the energies of dπ orbitals of binary octahedral, square–planar, and square–pyramidal d⁶ complexes of Mn(I) and Cr(0). Combination of the modified equations for unsaturated species with Bursten’s original equations for octahedral species allows for calculation of individual ligand bonding parameters and the separation of σ- and π-bonding effects. The calculated parameters provide interesting insight into the nature of metal–ligand bonding in the species studied. The method of separating σ- and π-bonding effects, applied here to CO and CNMe, is proposed as general method for solution of the Bursten equations for low-spin d⁶ octahedral systems.     

Aqueous solutions containing amino acids and peptides. Part 19: The enthalpic coefficients for the interactions of N-acetylsarcosinamide with 2-(N-acetylamino)acyl amides at 25°C

Enthalpies of dilution both of solutions of N-acetylsarcosinamide and of ternary solutions equimolal in N-acetylsarcosinamide and N-acetylglycinamide, N-acetyl-L-alaninamide, N-acetyl-L-valinamide or N-acetyl-L-leucinamide have been determined by a microcalorimetric method. The results were employed to calculate the pairwise enthalpic coefficients for both homotactic (like-like) and heterotactic (like-unlike) solute interactions. These pairwise interaction coefficients have been analyzed by means of a group additivity approach and some comments on the utility of this, when applied to such systems, are made.     

Total Cross Sections for Electron Scattering from CF4,CF3H,CF2H2,and CFH3 Molecules in Energy Range from 100 to 3000 eV

The additivity rule has been employed to calculate the total cross sections for electron scattering by CF4,CFaH, CF2H2, and CFH3 molecules over an incident energy range from 100 to 3000 eV. Compared with other calculations and experimental data for CF4, excellent agreement has been obtained. Above 1000 eV, there are no experimental data for CF3H, CF2H2, and CFH3, so the present results can provide comparison and prediction for experimental research.     

Fuzzy测度的伪自连续性

为了克服ＳｕｇｅｎｏＦｕｚｚｙ测度的局限性，从而在更一般的情况下研究ＳｕｇｅｎｏＦｕｚｚｙ测度和Ｆｕｚｚｙ积分，王震源在文［１］中首次引进集函数的“自连续性、伪自连续性”等一系列重要概念，孙清河在文［３］中解决了文［１］中提出的“上自连续性”与“下自连续性”的等价问题，而本文则解决了文［１］中提出的“伪上自连续性”与“伪下自连续性”的等价问题，并得到有关伪自连续定义的一系列等价命题。     

Theoretical study on the detonation properties of energetic TNAD molecular derivatives

Following the successful synthesis of the TNAD (1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin), the amine reactant is theoretically replaced to yield the hypothesized TNAD molecular derivatives. Density functional theory (DFT) calculation method was applied to model TNAD and its derivatives. In this investigation, the target molecular volumes were initially obtained using the group additivity approach, and then transferred into molecular densities. The densities and the least square estimated enthalpies of formation (ΔH_f) of TNAD, and the corresponding derivatives, were obtained and the Kamlet–Jacobs empirical equations were used to determine the related detonation velocity and detonation pressure. The simulation results reveal that three of the TNAD molecular derivatives perform similarly to the traditionally used TNT (2,4,6-trinitrotoluene). Four other derivatives outperform TNT, with performance that approach that of RDX (1,3,5-trinitro-1,3,5-triazacyclohexane).     

Additive and subadditive entropies for discreten-dimensional random vectors

Summary A measure of the amount of uncertainty (entropy) associated with a (discrete) randomn-vector should take into account all kinds of information that is provided. In particular, it should depend both on the range and on the probability distribution of the random vector. In this paper we give acharacterization of those entropies which are expansible, additive, subadditive, partially symmetric and fulfil the said requirement. In the last part of the paper, we discuss the unexpected full symmetry of the mathematical representation of these entropies, as derived. We also suggest possible ways to prevent it.Dedicated to Professor János Aczél on his 60th birthday     

Additivity of Sound Velocity in Binary Liquid Mixtures

Ideality and additivity of sound velocity in liquid mixtures are discussed. The methods of calculation of deviations of sound velocity from theoretically predicted values are analyzed using literature data for 24 different binary liquid systems. Calculations of such deviations, assuming linearity with mole fraction of a component, were found to be wrong. It is also shown that the Nomoto relation predicting the sound velocity in liquid mixtures yields results similar to those of the equation of Ernst et al., while the Van Dael model often fails. The validity of Rao's hypothesis on additivity of molar sound velocities (Rao constant) has been confirmed.     

Solvation of amides of formic and acetic acids in water-glycerol mixture. Additivity of thermochemical characteristics of solutions

Values of the solution enthalpy of are measured and values of solvation enthalpy are calculated for formamide and N,N-two-substituted methyl-and ethylamides of formic and acetic acids in the mixed solvent: water-glycerol. Enthalpy coefficients of pair interactions between amides and glycerol in aqueous solutions are calculated. The influence of mixture composition and also of a structure and properties of the dissolved compounds on enthalpy characteristics is considered. Within the frames of the offered additive scheme the contributions from the structural fragments of molecules of amides to enthalpy characteristics of solutions are established. It has allowed us to analyze quantitatively the role of nonspecific and specific solvation of amides in solution, to predict the enthalpy of evaporation, solution, solvation, the enthalpy coefficients of pair interactions of experimentally unstudied N-methylformamide, N-ethylformamide, N-methyl-N-ethylformamide, N-methylacetamide, N-ethylacetamide, and N-methyl-N-ethylacetamide in the mixtures of water-glycerol, and also to evaluate the donor numbers of these specified amides.