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91.
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
92.
LIU Biao BAO Yong-li WEI Zhuang WU Yin MENG Xiang-ying LI Yu-xin YIN Wei-tian 《高等学校化学研究》2006,22(2):217-220
Introduction Activinisamemberofthetransforminggrowth factor(TGF)βsuperfamilyofextracellularsignaling proteins.Themembersofthisfamilyplayacriticalrole duringembryogenesisandinmaintainingtissuehomeo stasisinadultlife[1—3].DeregulatedTGFfamilysigna lingisi… 相似文献
93.
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
94.
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
95.
Yan Shun MA Qing Hua MENG Hong Yu SHI Yuan De LONG Tian Bao HUANG 《中国化学快报》2006,17(6):807-808
Dencichine (β-N-oxalyl-L-α, β-diaminopropionic acid, L-ODAP), a nonprotein amino acid, is a haemostatic agent present in important Chinese medicinal herbs such as Panax notoginseng, as well as other Panax species1. It was first isolated from the seeds … 相似文献
96.
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
97.
98.
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
99.
s个几乎相等的素数的k次方和(Ⅰ) 总被引:1,自引:0,他引:1
孟宪萌 《纯粹数学与应用数学》2002,18(1):5-12
假定pθ‖k,当p=2,2|k时,γ=θ 2;其它情况时,γ=θ 1。而R=П(p-1)|kp^γ。本文在GRH(广义Riemann假设下),证明了当s=2^k 1,1≤k≤11时,任何足够大的整N≡s(modR)都可以表示为s个几乎相等的素数的k次方程。 相似文献
100.