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51.
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. 相似文献
52.
Shujiang Tu Fang Fang Tuanjie Li Songlei Zhu Xiaojing Zhang 《Journal of heterocyclic chemistry》2005,42(4):707-710
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. 相似文献
53.
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. 相似文献
54.
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. 相似文献
55.
Zhengmao Zhu 《Applied Surface Science》2005,252(2):303-310
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. 相似文献
56.
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 相似文献
57.
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. 相似文献
58.
The original article to which this Erratum refers was published in Journal of Graph Theory 47:129–146,2004 . 相似文献
59.
A new reagent, potassium permanganate adsorbed on aluminum silicate, suitable for the oxidation of primary and secondary alcohols to the corresponding carbonyl compounds is described. 相似文献
60.
An experimental method is developed to examine the near tip deformation at the mesoscopic scale level. The differential interference contrast (DIC) method is used by application of the Nomarski prism in polarized microscope for measuring the out of surface deformation. The method is very sensitive to small height changes detected by different interference color. Discussed are results for the crack tip deformation field. 相似文献