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991.
992.
采用PM 3半经验方法对肾上腺素和二甲亚砜与肾上腺素形成的 1∶1复合物的结构进行了几何优化 .在此基础上用密度泛函理论 (DFT)的B3LYP方法 ,分别在 6 31G、6 31G 、6 31+G 基组水平上进行了精确计算 ,并通过单点能计算考察了它们之间在形成各种复合物前后的能量和分子结构参数变化特点 .在各基组水平上所有物种的能量均进行零点振动能 (ZPVE)校正 .计算结果表明 ,二甲亚砜与肾上腺素能形成 6种稳定的复合物 ,在这些复合物中都具有较强的氢键作用 .计算结果能够解释有关实验现象 相似文献
993.
Investigation on ultrafast thrid—order optical nonlinearity of metal(dmit)2/mnt)2 Charge transfer complexes 下载免费PDF全文
We have investigated the transient third-order optical nonlinearity of the solutions of Metal(dmit)2/(mnt)2 salts in acetone by employing femtosecond optical Kerr gate measurement at 830nm wavelength.An order of enhancement on the second-order hyperppolarizability is found for the above salts with central atoms of Cu and Ni.We have suggested an explanation for the enhancement based on the extension of electronic conjugation by the entring Cu or Ni atom. 相似文献
994.
A rapid and sensitive flow-injection spectrophotometric method is proposed for the determination of sulfadiazine and sulfamethoxazole. This method is based on the diazotization of sulfonamide with sodium nitrite, and a coupling reaction of the diazo-compound with alpha-naphthylamine. The optimum experimental conditions are obtained by using the controlled and weighted centroid simplex method. The linear ranges for the determination of sulfadiazine and sulfamethoxazole are 0.2-20 microg ml(-1) and 0.1-20 microg ml(-1), and their detection limits are 0.06 microg ml(-1) and 0.05 microg ml(-1), respectively, and the sampling frequency is 130 samples per hour. The method has been used to determine sulfadiazine and sulfamethoxazole in pharmaceuticals and urine without separation. The results are in agreement with those obtained by a high-performance liquid chromatograph technique at the 95% confidence level. 相似文献
995.
In this paper, we are concerned with the existence of positive periodic solution to a class of two-species ratio-dependent predator–prey diffusion model with time delay. By using the continuation theorem of coincidence degree theory, we transform this problem into a problem of calculating the topological degree of a continuous mapping, and then some sufficient conditions of the existence of positive periodic solution is established for the system. 相似文献
996.
By using microlocal analysis, the propagation of weak singularities in Cauchy problems for quasilinear thermoelastic systems in three space variables are investigated. First, paradifferential operators are employed to decouple the quasilinear thermoelastic systems. Second, by investigating the decoupled hyperbolic-parabolic systems and using the classical bootstrap argument, the property of finite propagation speeds of singularities in Cauchy problems for the quasilinear thermoelastic systems is obtained. Finally, it is shown that the microlocal weak singularities for Cauchy problems of the thermoelastic systems are propagated along the null bicharacteristics of the hyperbolic operators. 相似文献
997.
Al-Cu-Fe thin films were prepared by laser induced arc (laser-arc) method from a single source—Al63Cu25Fe12 alloy, which was proved to consist of quasicrystalline phase together with approximant phase. The composition of the deposited films meets the requirement for formation of icosahedral symmetry phase. Quasicrystalline phase was obtained after annealing the amorphous as-deposit film samples. The optical properties of the samples were investigated. Thin film samples of Al, Cu and Fe deposited under the same condition were employed for comparison. The results showed specific reflective properties of Al-Cu-Fe quasicrystal thin film in some wavelength range. The optical conductivity of the films exhibited a negative peak, centered about 440 nm in range of 190 to 800 nm. The Al-Cu-Fe quasicrystal thin films could absorb almost all the ray in the wavelength range from 420nm to 450 nm. The ratio of absorption was greater than 99%. 相似文献
998.
Hong-jun Liu Wei Zhao Guo-fu Chen Yi-shan Wang Lian-jun Yu Chi Ruan Xue-feng Li 《Optics & Laser Technology》2004,36(4):3482-314
Experimental investigations of a type-I noncollinear phase-matched optical parametric amplification based on lithium triborate, which was pumped by a 5-ns second-harmonic pulses from a Q-switched Nd:YAG, seeded by a cw Ti:sapphire laser at 800 nm, was presented. The experiments generated 2-ns signal output pulses at 800 nm, the maximum signal output pulse energy reached 19 μJ, the corresponding parametric gain was 44 dB. Furthermore, the experiments demonstrate that the 65 nm-FWHM parametric fluorescence gain spectrum could also be observed. A quantitative account of the ultrabroadband parametric fluorescence gain spectrum was given with our theory. The experimental measurements are in agreement with theoretical calculations. 相似文献
999.
Ying‐Ling Liu Chuan‐Shao Wu Yie‐Shun Chiu Wen‐Hsuan Ho 《Journal of polymer science. Part A, Polymer chemistry》2003,41(15):2354-2367
A novel epoxy system was developed through the in situ curing of bisphenol A type epoxy and 4,4′‐diaminodiphenylmethane with the sol–gel reaction of a phosphorus‐containing trimethoxysilane (DOPO–GPTMS), which was prepared from the reaction of 9,10‐dihydro‐9‐oxa‐10‐phosphaphenanthrene‐10‐oxide (DOPO) with 3‐glycidoxypropyltrimethoxysilane (GPTMS). The preparation of DOPO–GPTMS was confirmed with Fourier transform infrared, 1H and 31P NMR, and elemental analysis. The resulting organic–inorganic hybrid epoxy resins exhibited a high glass‐transition temperature (167 °C), good thermal stability over 320 °C, and a high limited oxygen index of 28.5. The synergism of phosphorus and silicon on flame retardance was observed. Moreover, the kinetics of the thermal oxidative degradation of the hybrid epoxy resins were studied. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 2354–2367, 2003 相似文献
1000.
Xinghua Wang 《计算数学(英文版)》2003,(2)
The convergence problem of the family of Euler-Halley methods is considered under the Lipschitz condition with the L-average, and a united convergence theory with its applications is presented. 相似文献