甲醇分子(CH3OH)光谱性质的理论计算

研究了气相甲醇分子(CH3OH)基态和激发态性质。在对不同方法基组所得计算结果和实验结果进行比较之后,选用MP2(full)/6-311++G(2d,2p)理论方法进行计算,得到甲醇分子(CH3OH)基态和三重激发态的几何结构、能量以及频率信息;频率计算显示基态和三重态都为稳定构型。从三重态的结构出发,解释了三重态势能面为排斥型势能面的合理性。计算了甲醇分子单重激发态的垂直激发能,比较不同方法不同基组计算的甲醇分子单重激发态的垂直激发能,发现用TDDFT 中的b3p86方法使用6-311++G**基组的计算值和实验值符合得最好。计算得到的甲醇分子在MP2(full)/6-311++G(2d,2p)的绝热电离能和垂直电离能分别为11.18eV和11.32eV;计算得到的绝热电子亲和势与垂直电子亲和势分别为0.888eV和0.893eV。计算结果对实验研究有指导意义。     

A fast calculation of excitation autoionization cross-sections of Na-like ions

In this work, based on the calculation in detail, two new fitting formulae of total excitation and excitation autoionization cross-sections for Na-like ions (18?Z?39) are given. For discussing the variation of the total excitation autoionization cross-section, a systematic study of the dependence of the overall branching ratio on incident electron energy and nuclear charge is also carried out.     

低气压微波感耦氩等离子体空间分布特性光谱诊断

用二维光学多道分析仪研究了低气压表面波型微波感耦氬等离子体的光谱辐射特性?鼳bel反演后,得到了在各种气压和微波功率下等离子体辐射光强和激发温度的空间分布及其变化规律。讨论了此等离子体的激发机理。     

16O+natS全熔合激发函数

在入射能量为55—75MeV的范围内,借助于位置灵敏的△E-E望远镜系统测量了¹⁶O+^natS反应的全熔合激发函数并做了讨论分析,提取了模型参数.激发函数存在着粗结构,其峰位分别为EcM=38、43、48MeV.     

基于多光谱法的激发温度和辐射温度瞬态测试技术

近些年来,随着国内外尖端科技快速发展,温度测量无论是对于国防建设领域还是对于工业制造领域都有着极为重要的指导意义和研究价值。尤其在瞬态超高温测量方面,测温精度要求更为严苛。测温方法多种多样,多光谱法由于其精度较高且适用性强,被国内外专家广泛运用。基于多光谱测温法,提出一种新的能够同时高精度测量目标的瞬态激发温度和辐射温度的方法。该方法通过查找可信度更高的目标物理特性数据以及更为精确的多光谱直线拟合方法,精准计算得到目标激发温度。通过建立更加准确的数学模型和算法,减小光谱发射率对整个测温过程的影响实现高精度的辐射温度测量。通过相关测温实验表明,系统测温精度达到3%。     

类铜Au50+离子电子碰撞激发特性的研究

利用全相对论扭曲波（RDW）方法,系统计算了类铜Au50+离子的外壳层电子4s激发到4l 、5l （ l= s、p、d、f,除去4s-4s ）和内壳层电子3l （l = s、p、d）激发到4l 、5l （l = s、p、d、f）的碰撞激发截面,研究了在不同入射电子能量下截面的变化规律,给出了3d-4f 和3d-5f 精细结构能级的碰撞激发截面。部分计算结果与其它理论及最新实验结果进行了比较,取得了很好的一致性。     

Emission properties of femtosecond (fs) laser fabricated microstructures in Polystyrene (PS)

We fabricated microstructures and micro craters in thin films and bulk of PS. To the best of our knowledge, this is the first report of the emission from fs laser modified regions of PS when excited at 337, 400, 458, 488 and 514 nm wavelengths with different emission peaks. We systematically studied the emission in context of formation of optical centers and analyzed the spectra of irradiated PS. Change in the excitation wavelength leads to a shift in the emission peak, whereby, we infer that the emission should be due to a myriad of optical centers. Interestingly these optical centers have a similar excitation spectrum. Diphenylbutadiene (DPBD) is probably the main optical center among other optical centers thus formed in the process of fs laser irradiation of PS.     

α-Particle induced reactions on rhodium

Excitation functions for¹⁰³Rh (α,xn);x = 1–4 and¹⁰³Rh (α,αxn);x = 1–3 reactions were measured up to 50 MeV bombarding energy using stacked foil activation technique and high purity germanium (HPGe) γ-ray spectroscopy method. The experimental results were compared with calculations considering equilibrium as well as pre-equilibrium hybrid model of Blann (ALICE/90). It is found that the initial exciton configurationn ₀ = 4(4p0h) gives fairly good agreements for (α,xn) reactions. There seems to be indication of direct inelastic scattering effects in (α,αxn)-type of reactions.     

Dependence of photoluminescence of CdSe/ZnS on excitation wavelength

We have found that the photoluminescence (PL) intensity of CdSe/ZnS nanocrystals placed on a thin film of insulator (GaAsOx/GaAs) depends on excitation wavelength through the interference effects of the excitation light. By employing the multi-reflection/interference calculation, the insulator thickness of the underlying non-uniform patterns can be evaluated by the simple observation of CdSe/ZnS PL with a couple of excitation wavelengths. Moreover, the differences observed for the temporal evolution of CdSe/ZnS PL (blue shifts and degradation) among the excitation wavelengths suggest that the photo-induced changes of chemical composition and surface ligands are responsible for blue shifts and degradation, respectively.