Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Substituted 2,4-Diphenylquinolines

A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identified as a suitable method to reproduce the absorption spectra in a reasonable fashion for all different substitution pattern and all different protonated species at different pH values; moreover, the method properly predicts the energetic ordering of low-lying n-π* and ππ* transitions, which is decisive for the non-/emissive nature of the different compounds. In all, this might provide a valuable tool for computer-aided design of related classes of compounds.     

The role of the local environment in determining the sizes of the magnetic moments in Fe3Al

A local environment approach is used to calculate the sizes of the magnetic moments in ordered Fe₃Al. A simple model based on a LCAO model and Stoner theory gives results in good agreement with experiment. Calculations were performed self-consistently using the recursion method. The role of the aluminium is investigated and it is shown that it is essential to include the aluminium sp band but the results are insensitive to its details.     

KrF激光泵浦H2受激拉曼放大

利用KrF激光泵浦高压H_2,在同轴前向的受激拉曼散射(SRS)作用下,产生受激拉曼放大,1阶Stokes光对泵浦光的转换效率为17.2％,并对影响放大过程和转换效率的若干因素作了分析。     

Solution concepts ofk-convexn-person games

For any positive integersk andn, the subclass ofk-convexn-person games is considered. In casek=n, we are dealing with convexn-person games. Three characterizations ofk-convexn-person games, formulated in terms of the core and certain adapted marginal worth vectors, are given. Further it is shown that fork-convexn-person games the intersection of the (pre)kernel with the core consists of a unique point (namely the nucleolus), but that the (pre)kernel may contain points outside the core. For certain 1-convex and 2-convexn-person games the part of the bargaining set outside the core is even disconnected with the core. The Shapley value of ank-convexn-person game can be expressed in terms of the extreme points of the core and a correction-vector whenever the game satisfies a certain symmetric condition. Finally, theτ-value of ank-convexn-person game is given.     

碘-四氯化碳萃取光度法间接测定食品中的痕量过氧化氢

在 p H1.0— 3.0稀硫酸介质中 ,一定的反应条件下 ,过氧化氢与碘化钾反应 ,释放出一定量的碘 ,建立了碘 -四氯化碳萃取光度法间接测定痕量过氧化氢。共存离子基本上不干扰测定 ,过氧化氢的检测限为0 .0 5 μg·m L-1;回收率在 94 %— 98%之间 ,结果令人满意     

Green’s relations and regularity for semigroups of transformations that preserve order and a double direction equivalence

Let T _X be the full transformation semigroup on a set X,

Infinitely repeated games of incomplete information: Symmetric case with random signals

We consider infinitely repeated two-person zero-sum games of incomplete information in which the signals are the same for both players and consist of probability distributions on a given alphabet. We show that such games have a value.     

求解交通均衡配流问题的新算法

给出了一个求解交通均衡配流问题的新算法,证明了新算法的收敛性,并在小型交通网络上进行了初步的数值试验.