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In this paper we obtained general representation formulae for strongly continuous cosine operatorfunctions via probabilistic approach,which include Webb's[1]and Shaw's[2]formulae and some newone as special cases.We also give the quantitative estimations for the general formulae. 相似文献
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报道了FTS-20F富里叶红外光谱仪数据系统改造的工作采用IBM486计算机及新的数据接口取代了陈旧的NOVA4数据系统,文章详细描述了其硬件设计和软件编辑,改造不仅更新了FTS-20E里叶红外光谱仪,而且还使其达到90年代的水平。 相似文献
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The pursuit of a systematic frequency uncertainty beyond 10-18 clock has triggered a multitude of investigations on the multipolar and higher-order lattice light shifts. The Cd atom has been proposed as a new candidate for the development of a lattice clock because of its smaller blackbody radiation shift at room temperature. Here, we apply an improved combined method of the Dirac-Fock plus core polarization and relativistic configuration interaction methods to calculate the dynamic multipolar polarizabilities of the Cd clock states. The effects of the high-order core-polarization potentials on the energies, reduced matrix elements, and multipolar polarizabilities have been evaluated systematically. The detailed comparison with available literature demonstrates that taking into account of the high-order core-polarization potentials is a simple and effective approach to improve the results of atomic properties for heavy atoms. 相似文献
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本文利用金刚石对顶砧(DAC)和拉曼光谱技术,测量了四苯基卟啉J聚集体在13GPa内的高压拉曼光谱,根据各个拉曼谱带的频移-压强变化曲线得出在13GPa内Tpp J聚集体无相变发生,并且高波数(1010~1600cm-1)和低波数(230~330cm-1)区的斜率要远大于中等波数(380~1000cm-1)区,这表明对应于高波数和低波数区的化学键比中等波数区更具有易压缩性,并对体积的减小起着重要的作用。根据苯环ψ3C-C面内伸缩振动模式强度逐渐增强的现象提出了分子弹簧垫圈模型。此外,这种分子弹簧垫圈的劲度系数可以通过中位取代基团调控。 相似文献
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A polyene chain of canthaxanthin investigated by temperature-dependent resonance Raman spectra and density functional theory (DFT) calculations
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We report on a temperature-dependent resonance Raman spectral characterization of the polyene chain of canthax- anthin. It is observed that all vibrational intensities of the polyene chain are inversely proportional to temperature, which is analyzed by the resonance Raman effect and the coherent weakly damped electron/lattice vibrations. The increase in intensity of the CC overtone/combination relative to the fundamental with temperature decreasing is detected and discussed in terms of electron/phonon coupling and the activation energy Uop. Moreover, the polyene chain studies using the density functional theory B3LYP/6-31 G* level reveal a prominent peak at 1525 cm-1 consisting of two closely spaced modes that are both dominated by C=C stretching coordinates of the polyene chain. 相似文献
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为了快速、准确鉴别预包装纯菠萝汁是否掺有外源性糖,采用傅里叶变换衰减全反射中红外光谱技术采集900~1 500 cm-1范围内不同批次的预包装纯菠萝汁样品和掺入甜菜糖浆、大米糖浆、木薯糖浆的菠萝汁掺假样品的中红外光谱共计234例,以线性判别分析和支持向量机分析为掺假鉴别模型的建模方法,比较了全波段谱图与通过主成分载荷系数分析选取特征波长图谱的两种掺假鉴别模型。研究表明,全波段图谱的线性判别分析和支持向量机分类模型对验证集的判断正确率均高于88%;选取8个特征波长之后,线性判别分析模型验证集判断正确率提高至96.15%,支持向量机模型验证集判断正确率提高至94.87%,且模型输入变量由312个减少到8个。利用傅里叶变换衰减全反射中红外光谱技术结合化学计量学方法选取特征波长后建立的模型可以较好的应用于预包装纯菠萝汁外源糖的鉴别。 相似文献
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The properties of meso-tetraphenylporphine (TPP) aggregates formed in acidic aqueous-organic solutions are investigated by UV-vis spectroscopy. According to the absorption spectra, the Q band absorption of the aggregated TPP shows red shift and intensity enhancement, and a model that includes the participation of water molecules in a porphyrin aggregation complex is proposed, then a qualitative explanation based on Gouterman's excition coupling theory is presented. Calculations including eigenenergies, eigenstates and the transition dipole strength of the coupled states are carried out. 相似文献