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31.
32.
A. A. Zazhogin A. P. Zazhogin A. I. Komyak A. I. Serafimovich 《Journal of Applied Spectroscopy》2003,70(6):827-831
Based on the analysis of electronic absorption and luminescence spectra, the processes of complexing in an aqueous solution of uranyl nitrate hexahydrate (UO2(NO3)2·6H2O) on gradual addition of small amounts of acetone have been investigated. In a pure aqueous solution, uranyl exists as the UO2·5H2O complex. It is shown that addition of acetone to the solution leads to displacement of some water molecules from the first coordination sphere of uranyl and formation of uranyl nitrate dihydrate complexes, UO2(NO3)2·2H2O. It has been established that the stability of these complexes is determined by the decrease in both the water activity and the degree of hydration of uranyl and nitrate. This is the result of the local increase in the concentration of the molecules of acetone (due to its hydrophobicity) in those regions of the solution in which there are uranyl and nitrate ions. The experimental facts supporting the proposed mechanism are given. 相似文献
33.
Ab initio calculations showed that the tetrachlorodibenzo-para-dioxin radical cations (TCDD RCs) with a planar structure have two steady states with asymmetric dioxin cycles. The activation barriers between these states are up to 2 kcal/mole, so that the RCs may be regarded as being structurally nonrigid within the dioxin cycle. The 2,3,7,8-TCDD RC is more stable than the 1,4,6,9-TCDD RC, the energy difference being 5.2 kcal/mole. The adiabatic ionization potential of 2,3,7,8-TCDD (7.54 eV) is 0.1 eV smaller than the corresponding potential of 1,4,6,9-TCDD. These factors account for the increased hemoproteide affinity and hence increased biological activity of 2,3,7,8-TCDD. 相似文献
34.
35.
为了研究Mg ,Al掺杂对锂二次电池正极材料LiCoO2 体系的电子结构的影响 ,进而揭示Mg掺杂的LiCoO2 具有高电导率的机理 ,对Li(Co ,Al)O2 和Li(Co,Mg)O2 进行了基于密度泛函理论的第一原理研究 .通过对能带及态密度的分析 ,发现在Mg掺杂后价带出现电子态空穴 ,提高了电导 ,并且通过歧化效应 (disproportionation)改变了Co 3d电子在各能级的分布 ,而Al掺杂则没有这些作用 .O2 - 的离子性在掺杂后明显增强 . 相似文献
36.
本文介绍了EltctronicWorkbench软件和计算机虚拟仪器系统,采用计算机模拟仿真技术对电子线路实验加以辅助设计和探索。 相似文献
37.
An assignment of the near-infrared bands in the 600–800 nm spectral region observed in magnetic circular dichroism (MCD)
spectra of high-spin ferrous haemoproteins is presented. The assignment is based on a relative energy level scheme for iron
d-electrons, a comparison of predicted and measured temperature dependences of MCD intensity, a sign of MCD bands and a group
theoretical analysis of allowed transitions. The proposed assignment is consistent with the ∼15-nm red shift of the ∼760 nm
band on breakage of the Fe-His bond in deoxy-myoglobin at low pH, with low-temperature photolysis experiments available for
CO complexes of several haemoproteins. In accordance with the observations, the intensity of the MCD bands for proteins with
a sulphur anion of cysteine as proximal haemligand (cytochrome P450 and chloroperoxidase) is predicted to be diminished by
at least one order of magnitude compared to that for proteins with an imidazole of a histidine as a protein-derived haemligand
(i.e. myoglobin, haemoglobin and horseradish peroxidase).
Received: 4 February 1997 / Accepted: 1 May 1997 相似文献
38.
39.
A simple model has been developed to describe the Zeeman patterns of far-infrared laser magnetic resonance spectra of the monobromomethyl radical CH2Br observed at 447.3 and 671.1μm. A satisfactory agreement between the experimental spectra of the radical and their simulation with this simple model has been achieved. This approach can be used to gain further information about the structure and the spectrum of this interesting radical. 相似文献
40.
The hyperfine constants for muonium in elemental and binary inorganic solids suggest formation of three different families
of defect centre, with distinct electronic structures. The overall range of values, spanning nearly five orders of magnitude,
and their correlation with host properties such as band gap and electron affinity, reveal a deep-to-shallow instability which
has profound implications for the electrical properties of hydrogen impurity in electronic materials, both semiconducting
and dielectric. 相似文献