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111.
MA En CHEN Da-Qin HU Zhong-Jian LIU Feng HUANG Zi-Xiang BAO Feng WANG Yuan-Sheng ② 《结构化学》2007,26(3):303-308
The distribution characteristics of Er3+ ions doped in the oxyfluoride glass ceramics containing LaF3 nanocrystals heat-treated at 650 ℃ for different durations were investigated. The results of the integral absorption cross-section analysis demonstrated that the partition fraction of Er3+ in LaF3 nanocrystals increases with prolonging of heating time. The anomalous phenomena of Er3+ emissions in the up-and the down-conversion fluorescence spectra are well explained based on the calculated results. 相似文献
112.
通过键合不同数量的H2PO4^-离子构造了H4P2O8^2-和H4P4O16^8-两种阴离子集 团。利用密度泛函理论对它们的构型进行优化并计算其振动频率和喇曼散射效率。 测量了固—液界面边界层的喇曼光谱并与理论计算结果进行对比分析,进一步研究 了阴离子集团的结构、聚合及脱水等过程。实验和理论研究均表明阴离子二聚体是 KDP晶体的生长基元,他们在固液界面将进一步形成多聚体分子集团,而离子集团 的脱水过程则发生在距KDP晶体表面约50μm的固—液界面边界层中。随着生长层向 界面的推进,这些分子集团将变得越来越有序。本文的研究结果对确定晶体生长界 面动力学过程、发展和完善晶体生长理论有重要意义。 相似文献
113.
114.
Ziya Kantarci Celal Batyak Ergün Kasap 《Journal of inclusion phenomena and macrocyclic chemistry》2001,39(1-2):103-108
Infrared spectra of Mn(NH3)2Zn(CN)4.2C6H6 andMn(ethylenediamine)Zn(CN)4.2C6H6 are reported. The spectral data suggest that these compounds are similar in structure toHofmann-Td-type and the en-Td-type clathrates,respectively. There is good evidence for H-bonding from ammoniaN–H to benzene as a to H-bond. 相似文献
115.
A decision scheme for the interpretation of spectra from wavelength dispersive X-ray fluorescence spectrometry is described that encompasses elements from three areas of artificial intelligence: fuzzy logic, rule based expert systems and neural net technology.After transforming the recorded spectra to line spectra by appropriate background correction a reasoning scheme is applied that takes into account not only the observed spectra, but also the recording conditions and prior spectroscopic information regarding the relative emission probabilities and the usefulness of the different lines for the purpose of element identification. The latter is done on the basis of a previously described scheme to compute conditional a posteriori Bayes probabilities for a mean matrix. These different pieces of information are then assembled into a battery of fuzzy rules. The importance of the rules as well as the importance of the X-ray lines is determined in a training process, similar to the one in a feedforward back-propagation network.To further stabilize the results this network is pruned in a second training cycle. This, however, had little effect on the quality of interpretation.The advantages of this approach to the interpretation of X-ray spectra over older ones are numerous: the system adapts itself to better interpret spectra that are of greater importance to a laboratory as these are better represented in the training set; the fuzzy logic is capable of working with incomplete and uncertain knowledge, and the neural network results based on these fuzzy rules is readily interpretable by the X-ray spectroscopist as every rule can be expressed also in natural language as in any classical rule based system.On leave from Silesian University, Katowice, Poland 相似文献
116.
E. A. Zheligovskaya 《Journal of Structural Chemistry》2003,44(5):827-835
A computer simulation of proton-ordered ice IX and its proton-disordered analog III (768 molecules, 90 K) was carried out by the molecular dynamics method using Poltev–Malenkov's potential. For ice IX, the differences in the dynamic characteristics of molecules with O(1) and O(2) are much wider than those in the case of ice III. The libration spectrum of ice IX has a number of distinct acute peaks, and the spectrum of ice III is strongly smoothed. These peculiarities are explained by the proton ordering of ice IX and disordering of ice III. The latter is responsible for the great differences in the short- and especially long-range environment of water molecules in ice crystals and hence for the presence of many molecules with different dynamic characteristics. Thus averaging over a large number of different vibrational spectra of molecules leads to a smoothed total spectrum in the case of the proton-disordered crystal modification of ice. 相似文献
117.
Summary The halogenation of derivatives of 2-aminophenol with N-chloro- and N-bromosuccinimides at ambient temperatures in acetic acid was studied. With the necessary compounds available, a reexamination of the thermolytic rearrangement of 2-halophenyl azides to 2-aminophenols and other products was undertaken. It is certain that the rearrangement of 4-halophenyl azides to 2-aminophenols occurs but the products identified in this study differ significantly from those reported previously by Suschitzky et al. (1963, 1966).
Neuuntersuchung der thermolytischen Umlagerung von 4-Halogenphenylaziden zu 2-Aminophenolen und anderen Produkten
Zusammenfassung Es wurde die Halogenierung von 2-Aminophenol-Derivaten mit N-Chlor- und N-Bromsuccinimid bei Raumtemperatur in Essigsäure untersucht. Mit den zur Verfügung stehenden Verbindungen konnte eine Neuuntersuchung der thermolytischen Umlagerung von 4-Halogenphenylaziden zu 2-Aminophenolen und anderen Produkten unternommen werden. Diese Umlagerung findet sicherlich statt, allerdings differieren die dabei beobachteten Produkte signifikant von denen, die Suschitzky et al. 1963 und 1966 beschrieben.相似文献
118.
V. K. Turchaninov N. N. Chipanina T. N. Aksamentova M. S. Sorokin V. A. Pestunovich 《Russian Chemical Bulletin》1998,47(2):231-236
Five ionization potentials for thesp,ac andsp, sp conformers of (acetylthiomethyl)trifluorosilane MeC(O)SCH2SiE3 and six ionization potentials for the same conformers of (benzoylthiomethyl)trifluorosilane PhC(O)CH2SiF3 were calculated by the semiempirical AM1 method. The resulting values are in good agreement with the data of photoelectron
spectroscopy only for thesp.ac conformers. The structure of the preferred conformer of (acetylthiomethyl)trifluorosilane was confirmed by measurement of
its dipole moment in the gas phase. The influence of the long-range inductive effect (field effect) on the energy of nonbonding
electrons of the carbonyl oxygen atom in the series of acetic acid derivatives was observed.
For Part 9, see Ref. 1.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 236–241, February, 1998. 相似文献
119.
FT-IR and Raman spectroscopic study of hydrated rubidium (cesium) borates and alkali double borates 总被引:1,自引:0,他引:1
Zhu Lixia Yue Tao Wang Jiang Gao Shiyang 《Russian Journal of Inorganic Chemistry》2007,52(11):1786-1792
FT-IR and Raman spectra of five hydrated alkali borates and five hydrated alkali double borates have been recorded at room
temperature in the range 400 to 4000 cm−1, and analyzed. Fundamental vibrational modes have been identified and assignments tentatively made in comparison with the
work of Janda and Heller, and Li Jun.
The text was submitted by the authors in English. 相似文献
120.