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101.
Stephen P. Walch 《中国化学会会志》1995,42(2):221-231
Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NOx and soot formation in hydrocarbon combustion are discussed. 相似文献
102.
Surface modification of soft-glass capillaries for gas chromatography by treatment with water vapour
“Leaching” or “etching” by strong mineral acids seems to be a necessary pretreatment step for the most commonly used deactivation procedures of glass capillaries by reaction with either polyethylene glycol or silylation reagents. The acidic sites which are formed on the surface during this acid treatment cannot be completely removed by the subsequent deactivation process. This drawback can be overcome by performing the leaching with water vapour, resulting in an accumulation of cations at the surface and a decrease in the number of silanol groups. Capillaries of this type show excellent properties for the chromatography of strongly basic compounds. After the wash-out of the alkaline surface layer, the acidity of the support is suited for the chromatography of strongly basic as well as strongly acidic compounds. Due to a lack of reactive acidic sites, special deactivation procedures have to be applied to capillaries produced in this way. 相似文献
103.
Mitsuo Ishikawa Hiromu Sakamoto Michie Ishii Joji Ohshita 《Journal of polymer science. Part A, Polymer chemistry》1993,31(13):3281-3289
Poly[o-(tetramethyldisilanylene)phenylene] ( 2a ), poly[o-(1,2-dimethyldiphenyldisilanylene)-phenylene] ( 2b ), poly[m-(tetramethyldisilanylene)phenylene] ( 2c ), and poly[m-(1,2-dimethyldiphenyldisilanylene)phenylene] ( 2d ) were prepared by the sodium condensation reaction of the corresponding 1,2-and 1,3-bis (chlorosilyl)benzenes in toluene. Irradiation of thin films of 2a-2d in air resulted in a rapid decrease of absorption maxima in the ultraviolet region. The photolysis of 2b and 2d in benzene afforded photodegradation products with low molecular weights. When thin films of 2b and 2d were doped with antimony pentafluoride vapor, films which have conductivities of semi-conductor level were obtained. © 1993 John Wiley & Sons, Inc. 相似文献
104.
105.
106.
Published data on silicon carbide nanotubes (SiC-NT) are analyzed. According to theoretical calculations, single-layer SiC-NTs
do not dissociate, but they have not yet been detected experimentally. According to the experimental data, metastable SiC-NTs
with walls consisting of several layers and nanotube fibers were produced. The optimized structure of single-layer SiC-NTs
was calculated by the RHF/6-31G quantum-chemical method. The possibility of obtaining SiC-NTs by gas-phase chemical deposition
from methyltrichlorosilane in the temperature range of 800–1000 °C was investigated. Nanofibers and polygrained SiC nanotubes
were obtained, but ordinary layer SiC nanotubes were not detected. To remove the inconsistencies it was first proposed to
classify the nanotubes according to the structure of their walls, separating all the SiC-NTs into three types: 1) ordinary
layer nanotubes with rolled layers, similar to carbon nanotubes; 2) polynanocrystalline nanotubular fibers or nanotubes with
walls consisting of linked differently oriented nanograins; 3) monocrystalline synthetic nanotubes with ideal crystalline
walls. It was concluded that the ordinary SiC-NTs of the first type are unstable with the exception of one-or two-layer nanotubes;
stable SiC-NTs of the first type and SiC-NTs of the third type have not yet been discovered; only nanotubular fibers of the
second type were obtained experimentally.
__________
Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 42, No. 1, pp. 3–13, January–February, 2006. 相似文献
107.
Gyula Záray Tibor Kántor Gerhard Wolff Zdravka Zadgorska Hubertus Nickel 《Mikrochimica acta》1992,107(3-6):345-358
The analytical capability of high-temperature halogenation with carbon tetrachloride vapour in a graphite furnace was investigated for silicon carbide powder with known chemical composition and particle size. Intensity vs heating time curves were determined for analytical lines of Al, B, Ba, Ca, Cr, Cu, Fe, Mg, Mn, Ti, V and Si constituents, volatilized with and without the presence of CCl4 vapour in the furnace atmosphere. Igniting 10 mg SiC at 2100 °C for 60 s in chlorinating atmosphere, the evaporated fraction of most of the constituents was higher than 90% (for Al about 50%). The line intensity vs sample mass (4–26 mg) relationships were linear for all impurities studied, while the intensity of silicon line showed a relatively small change with the sample mass. BEC (background equivalent concentration) values for this solid sampling technique (10 mg loaded sample) were 2–20 fold lower than those calculated for the conventional solution sample introduction method. 相似文献
108.
A chemical flux of sulfur hexafluoride (SF6) in conjunction with low-energy Ar-ion bombardment has been used for chemically assisted ion beam etching (CAIBE) of silicon and silicon dioxide. The study has shown a large degree of independent control over the selectivity and anisotropy in dry etching. The total etch rate could be controlled by varying either the Ar-ion milling parameters or the chemical flux of SF6. Etch rate enhancement of 7–8 for silicon and 3–4 for silicon dioxide have been obtained over pure physical etching. 相似文献
109.
110.
选用四种不同的密度泛函理论方法(B3LYP,B3P86,BLYP,BP86),在全电子的双ξ加极化加弥散函数基组(DZP )下,对SinH/SinH^-(n=3~8)体系进行研究,获得它们的基态结构和电子亲合能。预测Si3H/Si3H^-,Si4H/Si4H^-,Si5H/Si5H^-,Si6H/Si6H^-,Si7H/Si7H^-和Si8H/Si8H^-的基态结构分别为C2v(^2B2)/C2v(1^A1)氢桥结构,Cs(^2A’)/C(^1A’),C2v(^2B2)/C2v(^1A1),C2v(^2B2或^2B1)/C4v(^1A1),C5v(^2A1)/C5v(^1A1)和C5(^2A‘‘)/C3v(^1A1)。在电子亲合能方面,B3LYP方法预测的电子亲合能是最可靠的,预测Si3H,Si4H,Si5H,Si6H,Si7H和Si8H的电子亲合能分别为2.56,2.59,2.84,2.86,3.19和3.14eV。 相似文献