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41.
使用SAC/SAC-CI方法,利用D95(d),6-311g**以及cc-PVTZ等基组,对B2分子的基态(X3Σg-)和第一激发态(A3Σu-)的平衡结构和谐振频率进行了优化计算.通过对3个基组的计算结果的比较,得出了D95(d)基组为3个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X3Σg-),SAC-CI的GSUM方法对激发态(A3Σu-)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X3Σg-)和第一激发态(A3Σu-)相对应的光谱常数(Be,αe,ωe和ωeχe),结果与实验数据吻合. 相似文献
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43.
More than 250 rotationally resolved vibrational bands of the A2B2-X2A1 electronic transition of 15NO2 have been observed in the 14 300-18 000 cm−1 range. The bands have been recorded in a recently constructed setup designed for high resolution spectroscopy of jet cooled molecules by combining time gated fluorescence spectroscopy and molecular beam techniques. The majority of the observed bands has been rotationally assigned and can be identified as transitions starting from the vibrational ground state or from vibrationally excited (hot band) states. An exceptionally strong band is located at 14 851 cm−1 and studied in more detail as a typical benchmark transition to monitor 15NO2 in atmospheric remote sensing experiments. Standard rotational fit routines provide band origins, rotational and spin rotation constants. A subset of 177 vibronic levels of 2B2 vibronic symmetry has been analyzed in the energy range between 14 300 and 17 250 cm−1, in terms of integrated density and using Next Neighbor Distribution. It is found that the overall statistical properties and polyad structure of 15NO2 are comparable to those of 14NO2 but that the internal structures of the polyads are completely different. This is a direct consequence of the X2A1-A2B2 vibronic mixing. 相似文献
44.
Thin Ca films were evaporated on Si(1 1 1) under UHV conditions and subsequently annealed in the temperature range 200–650 °C. The interdiffusion of Ca and Si was examined by ex situ Auger depth profiling. In situ monitoring of the Si 2p core-level shift by X-ray photoemission spectroscopy (XPS) was employed to study the silicide formation process. The formation temperature of CaSi2 films on Si(1 1 1) was found to be about 350 °C. Epitaxial growth takes place at T≥400 °C. The morphology of the films, measured by atomic force microscopy (AFM), was correlated with their crystallinity as analyzed by X-ray diffraction (XRD). According to measurements of temperature-dependent I–V characteristics and internal photoemission the Schottky-barrier height of CaSi2 on Si(1 1 1) amounts to qΦBn=0.25 eV on n-type and to qΦBp=0.82 eV on p-type silicon. 相似文献
45.
以金属钇和异丙醇为原料,以HgCl2/I2为复合催化剂,通过对金属钇的机械加工以增加其比表面,并将异丙醇脱水使其含水量降低至0.05%,体系在82℃回流5h,经过滤、减压蒸馏,得到了白色海绵状异丙醇钇,其产率高达83%,合成时间比文献报道的缩短了19h,产率提高了8%。文章确定了催化剂的最佳用量为20gY加入60mg HgCl2/I2,研究了合成产率与HgCl2/I2催化剂和HgCl2催化剂的依赖关系及异丙醇中含水量对合成产率的影响,并对HgCl2/I2的催化作用机理进行了初步探讨。 相似文献
46.
Debendra K. Mohapatra Dhananjoy Mondal Mukund S. Chorghade Mukund K. Gurjar 《Tetrahedron letters》2006,47(52):9215-9219
The non-proteinogenic amino acid 3-hydroxy-4-methylproline (HMP) is an active constituent of some potent antimicrobials including echinocandins, nostopeptins, pneumocandins, sporiofungin and mulundocandins. A synthesis has been achieved in 10 steps with 29% overall yield; the Evans’ aldol reaction using Crimmins’ modified method was pivotal to the success of the strategy. 相似文献
47.
GAO Jing ZHOU Xiaohua CHEN Xun Chongqing University Chemical Engineering Department Chongqing China 《Chinese Journal of Reactive Polymers》2006,(2)
1. INTRODUCTION In the process of coking plant, about 30%~35% sulfur is transformed to H2S and some other sulfide, which form impurity in coal gas together with NH3 and HCN. Only 0.1% H2S containing in air can lead to die, so it is very important to carry on desulphurization and decyanation with coal gas [1~3]. Currently desulphurization and decyanation craft technique have Dry Oxidation Technology, Wet Oxidation Technology and Liquid Absorption Technology [2] three main kinds. The… 相似文献
48.
We obtain a solution of the DGLAP equation for the gluon at low x first by expanding the gluon in a Taylor series and then using the method of characteristics. We test its validity by comparing
it with that of Glück, Reya and Vogt. The convergence criteria of the approximation used are also discussed. We also calculate
εF
2(x,Q)2/ε In Q
2 using its approximate relations with the gluon distribution at low x. The predictions are then compared with the HERA data. 相似文献
49.
50.