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.     

An efficient one‐pot synthesis of novel pyrimidoquinoline derivatives under microwave irradiation without catalyst

A series of pyrimidoquinoline derivatives were synthesized through one‐pot condensation of 2,6‐diaminopyrimidin‐4‐one, aldehyde and cyclic a 1,3‐dicarbonyl compound in glycol under microwave irradiation without catalyst. The protocol in the absence of catalyst has the advantage of good yield (87‐95%), short reaction time (4‐7 min) and an environmentally friendly technique.     

On the degree of convergence of lemniscates in finite connected domains

For an arbitrary bounded closed set E in the complex plane with complement Ω of finite connectivity, we study the degree of convergence of the lemniscates in Ω.     

A novel synthesis of 5-perfluorophenyl 4,5-dihydro-1H-pyrazoles in THF or water

5-Perfluorophenyl 4,5-dihydro-1H-pyrazoles were synthesized from 1,3-dipolar cycloaddition reaction of perfluorobenyl 2,4,6-triisopropylbenzenesulfonylhydrazone and α,β-unsaturated carbonyl compounds or acrylonitrile in THF or water. It was worthy to note that better results were obtained when water was employed as the solvent, which was considered as an effective, economic and environmentally friendly method to synthesize these pyrazole derivatives.     

作业成本法数学模型的创新

随着企业产品价格竞争愈演愈烈，成本的合理分配、计算日显重要，但在间接费用的分摊上，传统成本会计对成本信息反映失真的局限性日益显露，会计理论界和实务界开始寻求一种新的准确的成本计算方法，作业成本法应运而生。本将由作业成本法基本原理推导出其数学模型，并将对其数学模型进一步改进，建立比较数学模型。使作业成本法向实际应用更进一步。     

Grafting onto poly(ethylene terephthalate) driven by 172 nm UV light

The reactivity of the surface of poly(ethylene terephthalate) (PET) film under 172 nm UV irradiation (xenon excimer lamp) towards nitrogen-borne 1-octene, n-nonane and heptafluorodecene vapor was investigated. Materials receiving from 0 to 24 J/cm² of UV were examined by X-ray photoelectron spectroscopy (XPS), time of flight secondary ion mass spectroscopy (ToF/SIMS), water and mineral oil contact angle measurement and atomic force microscopy (AFM). A uniform nanoscale layer developed on PET surface attributed to the grafting reaction between photolytically-produced polymer radicals and vapor phase molecules.     

BP神经网络在上海住宅市场需求预测中的应用

人工神经网络是近期发展最快的人工智能领域研究成果之一 ,本文在介绍 BP神经网络的有关原理的基础上 ,建立了一个上海住宅市场的 BP神经网络模型 ,并通过该模型对上海住宅市场的需求进行了预测和分析 .分析结果表明人工神经网络方法在住宅市场需求预测中的应用是可行的并且是有效的 .     

用PM3量化参数预测多氯代二苯并呋喃的logKow

从现有的PCDFs分子的正辛醇 /水分配系数 (logKow)实验数据出发 ,建立定量结构 性质关系方程(QSPR) .采用G98W程序包中的PM3方法对 13 5个多氯代二苯并呋喃 (PCDFs)分子和二苯并呋喃进行了优化计算 ,作业命令为 #pPM3optfreqscf(conver =9) ,以计算所得的分子轨道能量、碳原子电荷作为PCDFs分子结构描述符 ,运用多元线性回归技术建立了PCDFs的logKow与分子结构描述符的四元方程 ,最优相关系数为 0 .95 0 7,标准偏差为 0 .173 7,经检验该模型的稳健性好 ,并对未有实验数据的 85个PCDFs的logKow进行预测     

Transport properties of acetone aqueous solutions: molecular dynamics simulation and NMR studies

Two quantities η_rel and are applied to study the nonideal acetone–water association mixture. An all-atom acetone model and a TIP5P water model have been adopted for molecular dynamics simulation. We study the transport properties of the system comparing the 's of strong hydrogen bond and weak contact based on transport properties, MD simulations together with NMR experimental data and find good agreement of concentration dependence, which exhibits the cooperation effect.     

Polarization Self-Modulation Phenomenon in a Free Oscillated Nd：YAG Laser

Polarization self-modulation effect in a free oscillated Nd：YAG laser is investigated after a quarter wave plate is introduced independently in the two positions of the cavity. As described in the previous experiments, the intensity components in the orthogonal directions are modulated with a period of the round-trip time or twice. Different pulse shapes reveal that the seed field from the spontaneous emission is not uniform and seems to be stochastic for each pulse.