肾上腺素与二甲亚砜氢键作用的理论研究

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     

Investigation on ultrafast thrid—order optical nonlinearity of metal（dmit）2／mnt）2 Charge transfer complexes

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.     

Flow-injection spectrophotometric determination of sulfadiazine and sulfamethoxazole in pharmaceuticals and urine.

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.     

Generation of large fifth-order nonlinear phase shifts by use of lossless χ(2) cascaded nonlinear processes

It is shown that the cascaded fifth-order nonlinear phase shifts will increase with energy loss in the cascaded processes. Essentially different from the multi-photon absorption accompanied with inherent material nonlinearities, the loss of fundamental wave in a cascaded process is controllable and suppressible. By introducing difference frequencies generated from the reaction between the fundamental and its second harmonic after the cascaded processes, the fundamental wave can be free of energy loss, while the large cascaded fifth-order nonlinear phase shift is maintained.     

Positive periodic solution of two-species ratio-dependent predator–prey system with time delay in two-patch environment

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.     

Propagation of singularities in Cauchy problems for quasilinear thermoelastic systems in three space variables

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.     

关于W_2~1[a,b]能否扩大的一些问题

讨论了W12[a,b]能否扩大为含有有间断点函数的再生核空间的问题.结论是:若再生核空间W W12[a,b]含有有间断点的函数,则间断点必固定、间断点个数必有限且非端点a,b.进一步,我们构造了函数含有n个间断点的再生核空间并给出其再生核表达式.     

Noncollinear optical parametric amplification in lithium triborate seeded by a cw Ti:sapphire laser

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.     

On the United Theory of the Family of Euler-Halley Type Methods with Cubical Convergence in Banach Spaces

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.     

Electrical properties of high Curie temperature (1−x)Pb(In1/2Nb1/2)O3-xPbTiO3 single crystals grown by the solution Bridgman technique

0.65Pb(In_1/2Nb_1/2)O₃-0.35PbTiO₃ (PINT65/35) (starting composition) single crystals were grown successfully through the solution Bridgman technique using PbO flux and PMNT67/33 seed crystals. Because of the composition variation, the final composition of achievable crystals is in a range of 0.32-0.34 with the corresponding T_c range of 265-269 °C. The (001) plates of as-grown PINT66/34 single crystals show high Curie temperature (T_c=269 °C) and rhombohedral-tetragonal phase transition temperature (T_rt=134 °C). Besides, good electrical properties with high dielectric constant (ε>3000), low dielectric loss (tan δ∼1.2%), high piezoelectric constant (d₃₃∼2000 pC/N) and large electromechanical coupling factor (k_t≈59%) at room temperature have been obtained on the (001) plates. The sound velocity, acoustic impedance and other piezoelectric parameters were also measured on the (001) plates in this study, which provide us more detailed information about PINT66/34 single crystals.