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61.
Summary It is shown that certain singular integral operators with variable kernels leave invariant theL
v,
-spaces studied by Campanato, Stampacchia, Peetre and others. Our results extend Peetre's work on convolution operators. 相似文献
62.
H. Schmid E. Burkhardt E. Walker W. Brixel M. Clin J. -P. Rivera J. -L. Jorda M. François K. Yvon 《Zeitschrift für Physik B Condensed Matter》1988,72(3):305-322
The ferroelastic domains of the orthorhombic phase of YBa2Cu3O7- have been observed in polarized light on ceramics and single crystals. By combining polarized light microscopy with the X-ray precession technique, the correlation of the orientation of the orthorhombica- andb-axes with that of thea-b-plane bireflectance, reflection dichroism, transmission dichroism (at a thickness of about 1m), reflection tints generated with compensators and upon uncrossing of polars, as well as the orientation of etch pits has been realized on ferroelastic single domains, bi-domains and more complicated domain patterns. Four ferroelastic orthorhombic domain states have been identified, at variance with former group theoretical considerations, predicting only two states. Ensembles of lamellar domains beyond optical resolution generate strong bireflectance with principal axes rotated by 45° relative to the truea, b-directions. 相似文献
63.
Carbon Nanotubes in Analytical Sciences 总被引:1,自引:0,他引:1
Arben Merkoçi 《Mikrochimica acta》2006,152(3-4):157-174
64.
Sabbe MK Saeys M Reyniers MF Marin GB Van Speybroeck V Waroquier M 《The journal of physical chemistry. A》2005,109(33):7466-7480
A complete and consistent set of 95 Benson group additive values (GAV) for the standard enthalpy of formation of hydrocarbons and hydrocarbon radicals at 298 K and 1 bar is derived from an extensive and accurate database of 233 ab initio standard enthalpies of formation, calculated at the CBS-QB3 level of theory. The accuracy of the database was further improved by adding newly determined bond additive corrections (BAC) to the CBS-QB3 enthalpies. The mean absolute deviation (MAD) for a training set of 51 hydrocarbons is better than 2 kJ mol(-1). GAVs for 16 hydrocarbon groups, i.e., C(C(d))(3)(C), C-(C(d))(4), C-(C(t))(C(d))(C)(2), C-(C(t))(C(d))(2)(C), C-(C(t))(C(d))(3), C-(C(t))(2)(C)(2), C-(C(t))(2)(C(d))(C), C-(C(t))(2)(C(d))(2), C-(C(t))(3)(C), C-(C(t))(3)(C(d)), C-(C(t))(4), C-(C(b))(C(d))(C)(H), C-(C(b))(C(t))(H)(2), C-(C(b))(C(t))(C)(H), C-(C(b))(C(t))(C)(2), C(d)-(C(b))(C(t)), for 25 hydrocarbon radical groups, and several ring strain corrections (RSC) are determined for the first time. The new parameters significantly extend the applicability of Benson's group additivity method. The extensive database allowed an evaluation of previously proposed methods to account for non-next-nearest neighbor interactions (NNI). Here, a novel consistent scheme is proposed to account for NNIs in radicals. In addition, hydrogen bond increments (HBI) are determined for the calculation of radical standard enthalpies of formation. In particular for resonance stabilized radicals, the HBI method provides an improvement over Benson's group additivity method. 相似文献
65.
66.
Eric Cancès Renaud Keriven François Lodier Andreas Savin 《Theoretical chemistry accounts》2004,111(2-6):373-380
Efficient formulas for computing the probabilities of finding exactly electrons in an arbitrarily chosen volume 3 for Hartree–Fock wavefunctions are presented. These formulas allow the use of shape optimization techniques, such as level set methods, for optimizing with respect to various criteria involving such probabilities. The criterion defined as the difference between the Hartree–Fock and the independent-particle model probabilities of finding electrons in stresses the quantum effects due to the Pauli principle. We have implemented a 2D level set method for optimizing this criterion in order to study spatial separation of electron pairs in linear molecules. The method is described and the illustrative example of the BH molecule is reported.Contribution to the Jacopo Tomasi Honorary Issue 相似文献
67.
This preliminary study presents the experimental results concerning the concentrations of selected radionuclides (238U, 232K, 226Ra, 232Th) in Af?in-Elbistan, Çan, Çay?rhan, Erzurum, Göynük, Kangal, Orhaneli, Saray, Seyitömer, Soma, Tunçbilek, Yata?an and Yeniköy lignites, which are primarily utilized as fuel for thermal power plants in Turkey. Gamma-spectrometry of 39 representative lignite samples gave results with the following concentration ranges: 8 to 296 Bq/kg for 238U, 3 to 79 Bq/kg for 232Th, 17 to 360 Bq/kg for 40K, and 5 to 130 Bq/kg for 226Ra. The 238U results reported here are higher than other literature values for various world coals, earth's crust and world average. 相似文献
68.
A highly flexible method for direct and quantitative determination of surface Br?nsted acidity of solids in terms of number, type and strength of the acid sites based on quantitative H/D exchange kinetics between the acid solid and gaseous D2O has been developed and applied to materials covering the whole range of acidity. 相似文献
69.
Martinho M Banse F Bartoli JF Mattioli TA Battioni P Horner O Bourcier S Girerd JJ 《Inorganic chemistry》2005,44(25):9592-9596
The green complex S=1 [(TPEN)FeO]2+ [TPEN=N,N,N',N'-tetrakis(2-pyridylmethyl)ethane-1,2-diamine] has been obtained by treating the [(TPEN)Fe]2+ precursor with meta-chloroperoxybenzoic acid (m-CPBA). This high-valent complex belongs to the emerging family of synthetic models of Fe(IV)=O intermediates invoked during the catalytic cycle of biological systems. This complex exhibits spectroscopic characteristics that are similar to those of other models reported recently with a similar amine/pyridine environment. Thanks to its relative stability, vibrational data in solution have been obtained by Fourier transform infrared. A comparison of the Fe=O and Fe=(18)O wavenumbers reveals that the Fe-oxo vibration is not a pure one. The ability of the green complex to oxidize small organic molecules has been studied. Mixtures of oxygenated products derived from two- or four-electron oxidations are obtained. The reactivity of this [FeO]2+ complex is then not straightforward, and different mechanisms may be involved. 相似文献
70.
4-Amino-3-hydroxybutyric acid was synthesized from allyl cyanide in four steps in an overall yield of 38%. Ultrasonically promoted epoxidation of allyl cyanide with m-chloroperoxybenzoic acid giving oxiranylacetonitrile was used as a key step. 相似文献