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971.
用ab initio方法研究NaN_3的几何构型、电子结构和热力学、动力学性质 总被引:2,自引:0,他引:2
用abinitioMO方法,在MP2(ful)/6311G水平下,全优化计算了叠氮化钠(NaN3)分子的线状和环状两种稳定构型及其转化过渡态的几何参数、电荷分布、分子总能量和振动频率,并研究了它们的热力学性质及转化速率常数和平衡常数.结果表明,线状比环状构型稍稳定(能量低6.04kJ/mol);两者相互转化的能垒分别为13.15kJ/mol(线型→环状)和7.11kJ/mol(环状→线型).热力学和动力学计算均表明:NaN3通常主要以线型结构存在(占85%以上),且随温度升高而增多(在1000K大于91%). 相似文献
972.
严继民 《中国科学B辑(英文版)》1990,(7)
An ab initio calculation of the hydrogen bond complex (HF)_2 is given with the 6-311 G~(**) basis set, according to which the potential surface around the balance point of the distancès and the orientations between two HF molecules is obtained. The atomic charges in the system are calculated with the PD/LSF method (potential-derived/least-square-fitting method) and then an analysis of the hydrogen bond interaction between two HF molecules is given with the (exp-6-1) potential function, by means of which it is shown that the main interaction between them is not an electro-static but a charge transfer one. The potential curve between two HF molecules is like a Morse function. 相似文献
973.
根据在自由基引发剂存在下,8,9-苯并-2-亚甲基-1,4,6-三氧螺(4,4)壬烷(Ⅰ)可能存在的竞争反应,推导了动力学方程式。用红外光谱法测定了单体的消失速率和苯酞的生成速率。实验结果与推导动力学方程式相符。进一步证明了单体(Ⅰ)的增长反应由加成聚合和开环—异构化—加成这两个反应组成。这两个反应对总速率的相对贡献与单体浓度有关。得到了共聚物的结构。 相似文献
974.
CuO/TiO2的制备及对NO+CO反应性能的研究 总被引:2,自引:1,他引:2
以三种不同的TiO2为载体,负载6%CuO,在色谱-微反装置上考察了三种Cu6-Ti催化剂对NO+CO反应的活性。结果表明,由于制备方法不同,活性差别很大,三者活性顺序依次为:Cu6-Ti(T)> Cu6-Ti(S)> Cu6-Ti(nm),TiO2的比表面积及晶型对活性的影响不明显。H2-TPR结果表明,Cu6-Ti在整个TPR过程中出现了3或4个还原峰,表明有多种CuO物种存在。不同预处理Cu6-Ti的TPR显示,在反应中Cu物种可能以多种价态同时存在。NO-TPD结果亦证明,Cu6-Ti对NO+CO的反应活性与NO在催化剂表面的解离难易密切相关,而与NO的吸附量关系不大。 相似文献
975.
976.
977.
The microcalorimetric method was used to study the antibacterial activity of two newly synthesized Schiff basecompounds(H_2L~(3')and H_2L~3)on Escherichia coli,trying to obtain the action on both of multiplying bacteria andnon-multiplying bacteria at one experiment.The metabolic power-time curves of the bacteria treated with the com-pounds were obtained,and the thermokinetic parameters were analyzed,from which the antibacterial activities ofthese compounds were evaluated.The results showed that both of the two compounds have good activity on aerobicmultiplying metabolism of E.coli,with the value of IC_(50)75.8 and 168.8 mg/L respectively,but have not effectiveaction on fermentation metabolism of E.coli.The action of the compounds on the non-multiplying metabolism wasinvestigated by taking the heat output of E.coli in the stationary phase as the guideline of the activity.The value ofMSC_(50)(minimum stationary-cidal concentration 50)of them is 118 and 187.5 mg/L,respectively.So,H_2L~(3')hasstronger antibacterial action on E.coli than H_2L~3 either for multiplying bacteria or non-multiplying bacteria,andtheir activity on the aerobic multiplying bacteria of E.coli is mainly shown.It does strongly suggest that the calo-rimetric method should play an important role in the fight against the drug-resistant bacteria. 相似文献
978.
水热法制备高纯超细CeO2-ZrO2复合氧化物 总被引:9,自引:0,他引:9
Superfine composite powders of CeO2-ZrO2 (CZ) and CeO2-ZrO2-La2O3 (CZL) were prepared by hydrothermal method. The effects of pH、temperature and time for hydrothermal process on the performance of the resulting powders were studied. The optimized reaction parameters were on follows: the precursor′s pH≈9.0, hydrothermal temperature of 200 ℃ holding for 2 h. Thermal stable powders with average particle size smaller than 10 nm and specific surface area of 171 m2·g-1 were obtained. A BET specific surface area was still at 44 m2·g-1 after calcination at 1 000 ℃ for 6 hours. 相似文献
979.
In this paper,large-sized sapphire (230×210 mm,27.5 kg) was grown by SAPMAC method (sapphire growth technique with micro-pulling and shoulder-expanding at the cooled center). Dislocation peculiarity in large sapphire boule (0001) basal plane was investigated by chemical etching,scanning electron microscopy and X-ray topography method. The triangular dislocation etch pit measured is 7.6×101~8.0×102 cm-2,in which relative high-density dislocations were generated at both initial and final stages of crystal growth. The analysis of single-crystal X-ray topography shows that there are no apparent sub-grain boundaries; the dislocation lines are isolated and straight. Finally,the origins of low-density dislocation in sapphire crystal are discussed by numerical analysis method. 相似文献
980.