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71.
用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VOn±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析. 结果表明它们都能稳定存在, 其基态电子状态分别是:4Σ(VO2-), 3Σ(VO-), 4Σ(VO), 3Σ(VO+)和2Σ(VO2+). 其中VO2-和VO2+的势能函数曲线呈“火山口”型, 属于亚稳态分子离子. 用七参数Murell-Sorbie势拟合VO2-和VO2+分子亚稳态双原子分子离子势能函数, 发现其拟合曲线与势能函数曲线符合得很好. 同时,讨论了电荷对势能函数和能级的影响.
关键词:
分子离子
密度泛函理论
势能函数
能级 相似文献
72.
Haitao Zhang Shuxin Ouyang Zhaosheng Li Lifei Liu Tao Yu Jinhua Ye Zhigang Zou 《Journal of Physics and Chemistry of Solids》2006,67(12):2501-2505
Bi2O3/SrTiO3 composite powders have been prepared and their photocatalytic activities were investigated by photooxidation of methanol. These powders were characterized by UV-Visible diffuse reflectance spectra, SEM and X-ray diffraction (XRD). The results revealed that all the Bi2O3/SrTiO3 composite powders exhibited higher photocatalytic activity than pure SrTiO3, Bi2O3 and TiO2 (P25) under visible light irradiation (λ>440 nm). The effects of the Bi2O3 contents on the photocatalytic activities of the composite powders were examined, the photocatalytic activities increased with the content of Bi2O3 increasing to a maximum of 83% and then decreased under visible light irradiation. The effects of the calcination temperatures on the photocatalytic activities of the composite powders were also investigated. 相似文献
73.
用区域分解算法结合蒙特卡罗法求坦克温度场和红外辐射出射度 总被引:3,自引:0,他引:3
本文将区域分解算法和蒙特卡罗法相结合,求坦克温度场和红外辐射出射度.采用蒙特卡罗法计算辐射传递系数,可以考虑界面的复杂辐射特性,如:镜反射、各向异性发射、各向异性反射等;可直接考虑界面的复杂几何特性,如:相互遮挡、太阳入射方向上的投影面积等.引入辐射传递系数,分离了计算的难点,使得在时间域(计算步骤)上能把整个问题分解为若干个子问题并行处理、在空间域(计算区域)上将坦克分解为若干个子区域,缩小计算规模,并可使用多个处理器并行计算;同时减轻了蒙特卡罗法编程的难度,缩短了计算时间. 相似文献
74.
A fifth-order theory for solving the problem of interaction between Stokes waves and exponential profile currents is proposed.
The calculated flow fields are compared with measurements. Then the errors caused by the linear superposition method and approximate
theory are discussed. It is found that the total wavccurrent field consists of pure wave, pure current and interaction components.
The shear current not only directly changes the flow field, but also indirectly does so by changing the wave parameters due
to wave-current interaction. The present theory can predict the wave kinematics on shear currents satisfactorily. The linear
superposition method may give rise to more than 40% loading error in extreme conditions. When the apparent wave period is
used and the Wheeler stretching method is adopted to extrapolate the current, application of the approximate theory is the
best.
Project supported by the Chinese Academy of Sciences. 相似文献
75.
分形维数与城市规模分布评析 总被引:3,自引:1,他引:2
本在分形概念的基础上,指出城市规模分布是基于统计意义上的一种分形分布,并计算了安徽省1978~1998年城市规模分布的分维值,评析了安徽省城市规模分布变化的特征。 相似文献
76.
77.
In CZE, the adsorption of the proteins on the capillary wall is a common problem. This paper describes the simple method of utilizing zwitterionic buffer additives to improve the separation of proteins in untreated fused silica capillaries at neutral pH. Three kinds of zwitterion are evaluated in the separation of acidic, neutral, and basic proteins, including their effect on protein efficiency, mobility, separation, and resolution; the difference between the effects of the different additives are also highlighted. The method has proved to be a possible means of reducing protein adsorption, especially for basic proteins. 相似文献
78.
Xiao Huang Bishwa Ranjan Nayak Tao Lu Lowe 《Journal of polymer science. Part A, Polymer chemistry》2004,42(20):5054-5066
A series of novel multifunctional hydrogels that combined the merits of both thermoresponsive and biodegradable polymeric materials were designed, synthesized, and characterized. The hydrogels were copolymeric networks composed of N‐isopropylacrylamide (NIPAAM) as a thermoresponsive component, poly(L‐lactic acid) (PLLA) as a hydrolytically degradable and hydrophobic component, and dextran as an enzymatically degradable and hydrophilic component. The chemical structures of the hydrogels were characterized by an attenuated total reflection–Fourier transform infrared spectroscopy (ATR–FTIR) technique. The hydrogels were thermoresponsive, showing a lower critical solution temperature (LCST) at approximately 32 °C, and their swelling properties strongly depended on temperature changes, the balance of the hydrophilic/hydrophobic components, and the degradation of the PLLA component. The degradation of the hydrogels caused by hydrolytic cleavage of ester bonds in the PLLA component was faster at 25 °C below the LCST than at 37 °C above the LCST, determined by the ATR–FTIR technique. Due to their multifunctional properties, the designed hydrogels show great potential for biomedical applications, including drug delivery and tissue engineering. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 5054–5066, 2004 相似文献
79.
Tao Bo 《数学学报(英文版)》1992,8(1):46-59
In this paper the thought on the uniform convergence of an empirical Bayes estimator or linear empirical Bayes (l.e.B.) estimator
is advanced. Under two different models the l.e.B. estimators of the parameter are constructed respectively. It is proved
that the convergence rates and uniform convergence rates of these l.e.B. estimators are all one with respect to the corresponding
prior families. It is shown that the uniform convergence rate one is the best, under mild assumptions imposed on the conditional
density of the sample. 相似文献
80.
We describe one convenient synthesis route to boron nitride (BN) nanotube by the reaction of boron powder, iron oxide, and ammonium chloride at 600 °C for 12 h. Characterized by XRD, FTIR, XPS, TEM and SAED, the composition and morphology of the products are confirmed. The possible reaction mechanism is also discussed. 相似文献