Spin polarization effect for Tc2 molecule

Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc_2 molecule. The result shows that the ground state for Tc_2 molecule is an 11-multiple state and its electronic configuration is {}^{11}Σ_g^-, which shows the spin polarization effect of Tc_2 molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc_2 molecule is an 11-multiple state is indicative of the spin polarization effect of Tc_2 molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc_2 molecule is minimized. It can be concluded that the effect of parallel spin of the Tc_2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state {}^{11}Σ_g^- and other states of Tc_2 molecule are derived. Dissociation energy D_e for the ground state of T_{c2} molecule is 2.266eV, equilibrium bond length R_e is 0.2841nm, vibration frequency ω_e is 178.52cm^{-1}. Its force constants f_2, f_3, and f_4 are 0.9200aJ·nm^{-2}, --3.5700aJ·nm^{-3}, 11.2748aJ·nm^{-4} respectively. The other spectroscopic data for the ground state of Tc_2 molecule ω_eχ_e, B_e, α_e are 0.5523cm^{-1}, 0.0426cm^{-1}, 1.6331×10^{-4}cm^{-1} respectively.     

基于CAPPFramework的CAPP系统的开发与应用

在国家863CIMS目标产品CAPPFramework系统的基础上，研究了面向对象的信息建模技术、信息模型驱动的所见即所得工艺设计技术、工作流技术．并在此基础上进行集成化、智能化计算机辅助工艺设计(CAPP)的应用与开发，实现了工艺设计的自动化，基本达到了在信息集成基础上的工艺设计与工艺信息管理一体化的目的，对企业的CAPP实施具有一定的参考价值．     

具有控制系数的高阶线性微分方程复振荡的一个结果

该文考虑具有控制系数 A\-0 和系数仅有有限个极点的高阶线性齐次微分方程（1.1）。得到了一个复振荡结果，该结果是J. K. Langley［11］等作者在整系数下相应结果的推广。     

Lüroth误差和函数的若干性质

本文研究了Lüroth展式的误差和函数.利用误差和函数的Perron-Frobenius算子,得到其积分值.最后,考察并获得其介值性定理,从而得出其图形是一个分形.     

培养学生创造个性的策略实践与研究

“教学”的基本含义是“教学生会学” .要使学生会学的必要条件是培养学生学数学的兴趣、会思维 .其核心是会发现问题、会用知识去解决问题 ,而这一切的关键是如何培养学生的创造性个性 .以下是我在初中数学教学中的一些体会 .策略之一 :引导学生头脑风暴 ,培养其开放性开放性表现为对新事物比较敏感 ,不保守 ,不墨守成规 ,有一种探新精神 .头脑风暴也称集体思维法 .实施办法是 ,教学中可根据教学需要 ,对某个问题组织小组探讨 ,通过相互启发、激励 ,让创造性设想发生连锁反应 ,产生共振 ,形成更多的创造性设想 .一般地 ,设想出的方案越多 ,…     

数学串诗一首

忧愁是可微的，快乐是可积的，在趋向于正无穷的日子里，幸福是连续的，对你祝福可导且大于零，祝你生命里快乐和幸福的复合函数总是最大值!     

广义C-R组的性质及两个边值问题

本文考虑广义C-R组^[1](H)的解f=u iv jw∈C^2的一些性质，提出与之相关的两个边值问题，用积分方程方法和调和函数性质证明了边值问题解的存在唯一性，并写出解的积分表达式．     

Pyroelectricity and Spontaneous Polarization in [111] Oriented 0.955 Pb（Zn1/3Nb2/3）O3-0.045PbTiO3 Single Crystals

We report that the measurements of the pyroelectric current of the pre-poled [111]-oriented 0.955 Pb（Zn1/3Nb2/3） O3-0.045 PbTiO3 （PZN-4.5%PT） single crystals can shed some light on the phase transition and spontaneous polarization characters of this material in a similar way to measures of remanent polarization and dielectric properties. The pyroelectric current is measured and the corresponding spontaneous polarization is calculated as a function of temperature with various poling fields added during cooling the sample from 200℃ to room temperature. Critical electric field of 0.061 k V/cm is found to be essential to induce the intermediate ferroelectric orthorhombic phase between the ferroelectric rhombohedral and tetragonal phases. Below the critical field, the polarization increases almost linearly with the increase of poling field. At the critical field, the polarization at 30OC increases abruptly from 14μC/cm^2 for a poling field of O.06kV/cm to 29.5μC/cm^2 for a poling field of 0.061 kV/cm, and afterwards, increases slowly and saturates to 31 μC/cm^2 for poling fields beyond 0.55 kV/cm.