The geometry, electronic structures and electronic spectra of trans stilbene derivatives are systematically studied by PM3 and INDO/CI methods.
采用PM3和INDO/CI理论方法，系统研究了对称取代反式二苯乙烯衍生物的结构和电子光谱。
Based on IR, elemental analyses, conductivity measurement and electronic spectra, the complex is proposed to have extended oxamidobridged structure.
基于红外光谱、元素分析、电导的测量和电子光谱，推定了配合物具有扩展草酰胺桥联结构。
On the basis of optimized geometries, the charge densities, spin density, bond orders and electronic spectra of above molecule and cation have been calculated.
以优化构型为基础计算其电荷密度、自旋密度、键序和电子光谱。
Their geometric configurations have been optimized by RHF/AM1. Their electronic spectra have been calculated by RHF/CIS. The calculated results are essentially consistent with experimental values.
采用量子化学计算方法，用RHF／AM1方法优化其构型，用RHF／CIS方法计算其电子光谱，计算结果与实验值基本吻合。
On this basis, the electronic spectra have been calculated by a single-excitation configuration interaction(CIS) method. Tie calculated(results) are consistent with experimental values on the whole.
在此基础上采用单激发态组态相互作用（CIS）方法计算了它们的荧光激发波长及强度，所得结果与实验值变化趋势基本吻合。
The peaks of the absorption spectra corresponding to electronic transition have been studied.
分析了各个吸收光谱的峰值所对应的可能的电子跃迁。
The vibrational spectra of two special patterns for H2O ground electronic state were investigated using discrete variable representation (DVR) scheme in mass-weighted coordinates.
在质量加权坐标系下用离散变量表示(DVR)方案研究了H2O基电子态2种特殊振动模式的振动光谱。
By means of optimization, the electronic critical point parameters can be determined from the differential spectra obtained using spline function.
结合最优化方法，由样条函数方法求出的微分能谱能够分析固体电子的临界点参量。
We have calculated the electronic structures and spectra of Ni tetraphenylporphyrin using an INDO/CI method.
本文用INDO/CI方法计算了中位取代四苯基镍卟啉的电子结构与光谱。
The vibration spectra of two special patterns for H2S ground electronic state were studied by using discrete variable representation (DVR) scheme.
用离散变量表示(DVR)方案研究了H2S基电子态两种特殊振动模式的振动谱。
On the basis of INDO/CI method, the electronic structures and spectra of B32 and its endohedral complexes were studied, and compared with its conjugated polyhedron of C60and its endohedral complexes.
在INDO／CI方法的基础上，预测B32及其包心化合物的电子结构与光谱，并与其共轭多面体C60及其包心化合物进行了对比。
The samples were characterized by X-ray diffraction (XRD), Scanning electronic microscope (SEM), photoluminescence (PL) and X-ray excited luminescence (XEL) spectra.
分别以X-射线衍射（XRD）、扫描电子显微镜（SEM）、光致发光（PL）光谱及X-射线激发的发光（XEL）光谱对样品进行了表征。
The infrared spectra, electronic absorption spectra and circular dichroism spectra properties were discussed.
详细讨论了配体及配合物的红外光谱、电子吸收光谱和圆二色光谱性质。
ITS electronic properties were characterized by ESR spectra, and furthermore, the reaction mechanism of NITS has been first studied by electrochemical analysis.
NITS的电学性质经电子顺磁谱表征，并首次利用电化学分析探讨了其反应机理。
The analyses for lifetime spectra show that a large number of thermal vacancies are recovered and the bulk electronic density increases during the peak ageing process.
分析表明：峰值时效使热空位大量回复并使基体电子密度提高。
The electronic structures and UV-Vis spectra of phthalocyanine(H2Pc) and copper phthalocyanine(CuPc) were studied by using INDO/CI method.
用INDO／CI方法研究了酞菁和酞菁铜的电子结构和紫外-可见光谱。
The compositions of the oxidized membrane at different depths are examined by electronic microscopic analyses and optoelectronic energy spectra.
用电子显微分析法和光电子能谱法术检测氧化膜中不同深处的成份。
The electronic absorption and fluorescence spectra of1were also measured.
研究了1的电子吸收和荧光性质。
Photovoltaic spectra is a very useful tool to study the electronic properties of semiconductor material .
光伏效应是研究电学性质的一种很重要的方法。
With the use of an optically thin electrode, the electronic absorption spectra of 4 different oxidation states were also reported.
获得了该配合物四种不同氧化态时的电子光谱，并对电极反应机理及其产物进行了讨论。
The results show the relationship between 2-D Doppler broadening spectra and electronic structure of these elements.
这些结果展示了一些金属单质材料的双多普勒展宽谱随着电子结构变化而发生的变化。
The results show the relationship between 2-D Doppler broadening spectra and electronic structure of these elements.
这些结果展示了一些金属单质材料的双多普勒展宽谱随着电子结构变化而发生的变化。
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