CO电子基态P线系跃迁谱线的理论研究

基于微分的思想,结合经典的双原子分子跃迁谱线表达式,提出了预言双原子分子P线系高激发振-转跃迁谱线的新解析物理公式.对于某分子电子体系的某一P支跃迁带,利用实验上获得的一组(15条)精确的跃迁谱线和该跃迁带对应的上下振动态的转动常数(B_υ',B_υ″)的精确数据,该公式不仅可以精确地重复已知的实验跃迁谱线,而且还能预测出实验上难以获得的更高激发态的跃迁谱线数据.利用该公式,研究了CO分子电子基态的(2,0)振-转跃迁带的< 关键词： 双原子分子 发射光谱 P线系')" href="#">P线系 CO     

杂多阴离子的NMR和ESR研究——P-V-W Keggin阴离子的31P、51V、17O-NMR谱

本文合成了六种含有P-V-W和V-V-W Keggin结构的杂多阴离子,并研究了它们的³¹P、⁵¹V、¹⁷O-NMR谱,对于PV_xW_12-xO₄₀^(x+3)-(x=1~4)阴离子,当x=1时,³¹P和⁵¹V-NMR谱只有一条线,并且此线化学位移和pH无关。当x ≥ 2时,谱线数目随着x迅速增加,其原因是几何异构体的数目和类型迅速增加。它们的化学位移δ_p,和δ_v。依赖于溶液的酸性和x,即δ_p,随pH值和x增加而减少,而δ_v,却随pH和x的增加而增加。最后简短讨论了桥氧上质子化的影响。     

自由基分子NH2ν2带CO激光磁共振π谱的观测

采用高灵敏度、高分辨率激光磁共振光谱(LMR)方法在6μm谱段测量了自由基分子NH₂ν₂带的π谱(ΔM_J=0).测量了前人已测过的谱,结果与之较好符合.并观测到了前人没有观测过的新谱,在3支激光谱线下共获得约13支塞曼(Zeeman)跃迁谱线,其中在2支激光谱线下新测得的谱线10支.利用我们已经测得的^[8]σ谱的新的共振谱线的数值和已取得的激光磁共振谱线的标识方法,可预期得到NH₂的一些新的分子参数.     

应用于FTIR气体监测的HITRAN数据库分子标准吸收截面计算方法研究

根据HITRAN数据库中分子吸收谱线的积分线强和一些谱线相关参数(中心位置、压力展宽半宽度、温度依赖系数等),研究了应用于FTIR气体监测的HITRAN数据库分子标准吸收截面计算方法,主要包括线强温度修正,谱线展宽,谱线卷积,逐线积分和数值算法.以甲烷为例给出采用矩形(Boxcar)和三角(Triangular)两种截断函数得到的1cm-1分辨率下甲烷分子标准吸收截面数据.     

大气压等离子体炬电子密度的光谱诊断

利用空心针-板放电装置产生了大气压等离子体炬,采用光谱法测量了其内部及表面的电子密度. 向空心针中通入氩气,在大气环境中产生了长度为1cm的等离子体炬.实验分别测量了Hα谱线和ArⅠ(696.54nm)谱线,通过反卷积方法分离出其相应的Stark展宽,并由此计算了电子密度.结果发现,采用Hα谱线和ArⅠ(696.54nm)谱线Stark展宽计算得到的等离子体的电子密度分别为1.0×10¹⁵cm^－3和3.78×10^{15关键词： 等离子体炬 电子密度 气体温度 Stark展宽}     

Nb XIII离子3d94s2, 3d94s4p, 3d94p2 组态能级结构与跃迁的理论研究

用准相对论Hartree-Fock方法对Nb XIII离子二电子激发组态3d⁹4s², 3d⁹4s4p, 3d⁹4p² 的能级结构做了全面系统的理论计算研究.在对已有研究结果分析的基础上, 运用最小二乘方法对径向积分参数进行了优化计算, 得到了与这些组态有关的电偶极允许跃迁的谱线波长和跃迁概率.计算结果与最新的实验值做了对比分析, 表明本文计算结果是准确的. 研究发现, 波长40.92 nm的谱线, 属于3d⁹4s(¹D)4p²F_7/2–3d⁹ (²D)4s^{2 2}D_5/2 的跃迁谱线, 而不属于3d⁹4s (¹D)4p⁴D_7/2–3d⁹(²D)4s^{2 2}D_5/2 的跃迁谱线, 即上谱项能级为²F_7/2, 而不是⁴D_7/2. 关键词： Nb XIII离子 二电子激发组态 谱线波长 跃迁概率     

用预言振转跃迁谱线的新公式研究AuO分子电子跃迁P支的高激发态发射谱线

本文在孙卫国等建立的预测双原子分子高转动激发态的 振转跃迁能谱的解析物理公式的基础上, 增加了该公式推导时被省略的高阶转动项H_v对能级的贡献, 获得了包含此高阶小项的预测双核体系高转动激发态的振转跃迁谱线的新表达式. 使用该新公式对AuO分子P支发射跃迁光谱的研究表明: 加入高阶转动常数H_v后的新公式所预言的振转跃迁 谱线的精度比不包含H_v 的公式给出的结果提高了约一个数量级. 因此, 更加有力地表明了使用多重差分法建立的这类物理公式在预言实 验未给出的物理数据方面的正确性和有效性. 关键词： AuO H_v')" href="#">转动常数H_v P支谱线')" href="#">P支谱线 多重差分法     

光谱的精密仿真技术及NO的高分辨LMR谱的仿真研究

LMR(Laser Magnetic Resonance)光谱技术采用磁场扫描及磁场调制获得顺磁分子吸收谱线,其谱线具有Voigt线型及各不相同的磁场线宽.本文考虑线型理论模型和实验条件,提出了一种实现LMR谱精密仿真的方法,并设计了相应仿真计算程序.对¹⁵N¹⁶O的X²Π_3/2v=1←0,Q₂(2.5)在激光频率为1842.8160cm^-1处的塞曼跃迁谱进行了仿真,得到了理想的仿真效果.该方法可作为复杂光谱分析标识的有效辅助工具.     

自由基分子NH2υ2带CO激光磁共振σ谱的观测

采用高灵敏度,高分辨率激光磁共振光谱(LMR)方法在6μm谱段测量了自由基分子NH₂υ₂带的σ谱(△M_J=±1)。重复了前人已测过的谱,结果与之较好符合。并观测到了新谱,在14支激光谱线下共获得约115支塞曼(Zeeman)跃迁谱线,其中在6支激光谱线下新测得的谱线91支。     

“碰撞-辐射”模型在Z箍缩等离子体K壳层线辐射谱分析中的应用

介绍了由K壳层谱线强度比估算等离子体状态参数的"碰撞-辐射"模型的基本原理.详细描述了自行研制的基于该模型的Z箍缩等离子体K壳层线辐射谱分析程序——ZSPEC的基本情况.给出了氖等离子体的计算结果,包括不同电离态离子的相对含量随电子温度的变化曲线和K壳层谱线强度比在"电子密度-电子温度"平面内的等高线分布图.该程序已在"阳"加速器Z箍缩实验结果分析中得到应用,将椭圆晶体谱仪测得的氖等离子体K壳层谱线强度比与ZSPEC程序计算结果相比较,得出在该发实验 关键词： 碰撞-辐射模型 K壳层线辐射谱')" href="#">K壳层线辐射谱 氖气喷气Z箍缩 阳加速器     

动态混沌扰动遗传算法的振动模糊高光谱图像复原

高光谱图像具有较高的光谱分辨率和空间分辨率,从而具备区分诊断地物光谱特性的能力,但是在获取高光谱图像时,经常会由于载荷平台的振动,导致光谱图像失真,严重影响光谱图像在应用中的精度和可信度。提出一种能够将振动模糊高光谱图像复原的动态混沌扰动遗传算法, 该算法对比于普通的遗传算法,不会出现过早收敛,能够较准确的恢复图像,提高光谱质量。根据振动模糊图像的退化原理,找到振动模糊图像与清晰图像之间的映射关系和振动模糊图像的点扩散函数。针对振动模糊图像退化的非线性和混沌系统特征,用tent映射生成混沌初始种群,增强遗传算法的全局搜索能力。对产生的优秀个体,用切比雪夫映射进行混沌扰动,对优秀个体混沌优化,以增强遗传算法自身局部搜索能力。将三维高光谱影像平铺为二维图像,利用相邻的光谱通道的图像相关性,对每一幅图像进行复原,从而实现三维高光谱数据的复原。在澳大利亚机载Hymap成像光谱仪所提供的数据立方体中,进行了两组不同的振动模糊光谱图像复原仿真验证。将所提出的方法与近期使用的光谱图像复原算法和遗传复原算法进行对比分析,图像采用无参评价方法灰度平均梯度GMG和拉普拉斯算子LS,有参评价方法信噪比SNR和峰值信噪比PSNR,光谱采用光谱信息散度SID和光谱梯度角SGA评价方法,发现各个评价指标均有大幅改善。与最新的光谱复原算法相比,SNR提高了60%,PSNR提高了10%,GMG提高了11%,LS提高了11%,SID降低了39%,SGA降低了5%。与原遗传算法相比,图像的SNR提高了51%,PSNR提高了12%,GMG提高了33%,LS提高了43%,SID降低了39%,SGA降低了16%。计算结果表明该方法对恢复振动模糊高光谱图像数据非常有效,不仅能提高单波段图像的清晰度,光谱数据立方体的光谱质量也明显提高。     

Raman labeled nanoparticles: characterization of variability and improved method for unmixing

Raman spectroscopy can differentiate the spectral fingerprints of many molecules, resulting in potentially high multiplexing capabilities of Raman‐tagged nanoparticles. However, an accurate quantitative unmixing of Raman spectra is challenging because of potential overlaps between Raman peaks from each molecule, as well as slight variations in the location, height, and width of very narrow peaks. If not accounted for properly, even minor fluctuations in the spectra may produce significant error that will ultimately result in poor unmixing accuracy. The objective of our study was to develop and validate a mathematical model of the Raman spectra of nanoparticles to unmix the contributions from each nanoparticle allowing simultaneous quantitation of several nanoparticle concentrations during sample characterization. We developed and evaluated an algorithm for quantitative unmixing of the spectra called narrow peak spectral algorithm (NPSA). Using NPSA, we were able to successfully unmix Raman spectra of up to seven Raman nanoparticles after correcting for spectral variations of 30% intensity and shifts in peak locations of up to 10 cm⁻¹, which is equivalent to 50% of the full width at half maximum (FWHM). We compared the performance of NPSA to the conventional least squares (LS) analysis. Error in the NPSA is approximately 50% lower than in the LS. The error in estimating the relative contributions of each nanoparticle with the use of the NPSA are in the range of 10–16% for equal ratios and 13–19% for unequal ratios for the unmixing of seven composite organic–inorganic nanoparticles (COINs); whereas, the errors from using the traditional LS approach were in the range of 25–38% for equal ratios and 45–68% for unequal ratios. Here, we report for the first time the quantitative unmixing of seven nanoparticles with a maximum root mean square of the percentage error (RMS%) error of less than 20%. Copyright © 2012 John Wiley & Sons, Ltd.     

ACTA PHOTONICA SINICA

本文采用有效折射率方法对Ti扩散Er     

基于高光谱成像技术的三文鱼肉水分含量的可视化研究

提出了一种利用高光谱成像技术检测三文鱼水分含量并实现其可视化的新方法。采集不同水分含量的共100个鱼肉样本的高光谱图像,并提取样本感兴趣区域(ROI)的平均光谱。75个样本用于建模集,采用连续投影算法对原始光谱提取特征波长,利用提取的特征波长替代原始光谱,采用PLS建立预测模型,对25个预测集样本的水分含量进行预测,预测决定系数(R2)为0.904,预测均方根误差(RMSEP)为1.169%,获得了满意的预测精度。最后,用所建模型对预测集图像上每个像素点的水分含量进行预测,利用Matlab语言编程,三文鱼肉表面不同部位的水分分布采用不同颜色表示,进而实现三文鱼肉水分含量的可视化。结果表明,高光谱成像技术与化学计量学结合可以准确预测鱼肉的水分含量,与图像处理方法结合可以实现预测时间的可视化,能形象、直观地展示出鱼肉的水分含量分布情况,为实现水产品加工的自动化奠定了基础。     

光腔衰荡光谱法中衰荡时间的优化提取

采用列文伯格 马夸尔特算法（L M）和最小二乘法（LS）对带有高斯白噪音的两种模拟衰荡信号进行了拟合分析.结果表明:L M相对于LS所得结果更准确,相对误差更小,抗噪音能力更强,且重复性更好.搭建了两种光腔衰荡光谱法系统,分别得到连续和脉冲衰荡信号,依据理论分析结果对实验数据进行了处理,所得结论与模拟结果一致.     

OFDM水声通信CS限幅失真补偿与LS信道估计优化算法*

正交频分复用技术应用于水声通信系统时,会引起较高的峰均比,当采用限幅法对峰均比进行抑制时,会产生非线性失真。另外,系统采用最小二乘法进行信道估计受噪声的影响较大。针对以上问题,提出了一种基于压缩感知技术的补偿限幅非线性失真与最小二乘信道估计相组合的新算法,在接收端利用导频数据采用压缩感知算法对限幅失真进行补偿,同时对最小二乘信道估计进行优化运算,以减小噪声对其影响。理论分析和仿真结果均表明,新算法不但能够有效抑制限幅法造成的系统非线性失真问题,而且能够降低高斯白噪声对于信道估计的影响。     

A comparison of noise models in a hybrid reference spectrum and principal components analysis algorithm for Raman spectroscopy

Raman spectroscopy exploits the Raman scattering effect to analyze chemical compounds with the use of laser light. Raman spectra are most commonly analyzed using the ordinary least squares (LS) method. However, LS is known to be sensitive to variability in the spectra of the analyte and background materials. In a previous paper, we addressed this problem by proposing a novel algorithm that models expected variations in the analyte as well as background signals. The method was called the hybrid LS and principal component analysis (HLP) algorithm and used an unweighted Gaussian distribution to model the noise in the measured spectra. In this paper, we show that the noise in fact follows a Poisson distribution and improve the noise model of our hybrid algorithm accordingly. We also approximate the Poisson noise model by a weighted Gaussian noise model, which enables the use of a more efficient solver algorithm. To reflect the generalization of the noise model, we from hereon call the method the hybrid reference spectrum and principal components analysis (HRP) algorithm. We compare the performance of LS and HRP with the unweighted Gaussian (HRP‐G), Poisson (HRP‐P), and weighted Gaussian (HRP‐WG) noise models. Our experiments use both simulated data and experimental data acquired from a serial dilution of Raman‐enhanced gold‐silica nanoparticles placed on an excised pig colon. When the only signal variability was zero‐mean random noise (as examined using simulated data), HRP‐P consistently outperformed HRP‐G and HRP‐WG, with the latter coming in as a close second. Note that in this scenario, LS and HRP‐G were equivalent. In the presence of random noise as well as variations in the mean component spectra, the three HRP algorithms significantly outperformed LS, but performed similarly among themselves. This indicates that, in the presence of significant variations in the mean component spectra, modeling such variations is more important than optimizing the noise model. It also suggests that for real data, HRP‐WG provides a desirable trade‐off between noise model accuracy and computational speed. Copyright © 2013 John Wiley & Sons, Ltd.     

非平衡大气辐射强度与透过率的Line-By-Line计算模式

导出了非局域热力学平衡(NLTE)大气辐射强度与透过率的基本公式,以及NLT和LTE的线强、光学厚度和透过率的关系。假设转动能级是热力学平衡(LTE)的,建立了一个精确的Line-by-LineNLTE辐射强度与透过率的有效算法来计算较高层行星大气红外活跃样品的辐射强度。计算了地球大气¹⁶O₃9.6μm带在白天、夜晚和NLTE、LTE条件下的临边光谱辐射强度、线积分辐射强度、带积分辐射强度和合成光谱辐射强度,揭示了NLTE辐射强度对LTE辐射强度有显著而重要的偏离。     

自适应光学系统的最优斜率复原算法

分析了自适应光学系统的波前斜率校正效果，综合大气湍流扰动和测量噪声的统计特性，在最小二乘复原算法的基础上推导得出一种形式简洁、易于实际操作的最优斜率复原算法。在大气湍流波前扰动条件下，对这种最优斜率复原算法的补偿效果和工作稳定性进行了计算研究。     

Fundamental aspects of light scattering and optical Kerr effect spectroscopy

We describe the principles of two spectroscopic methods of non-resonance light scattering (LS) and optical-Kerr-effect (OKE) spectroscopies in detail, and review basic but truly important phenomena observed by these two methods. Particularly, we focus on the following three experiments: 1) Response functions determined by frequency-domain LS and time-domain OKE spectroscopies, almost completely agree with each other, indicating that the quantum-mechanical fluctuation-dissipation theorem (QM-FDT) holds well in this system. 2) Femtosecond time responses of liquids clearly show an initial rise process even though they show an exponential response at a later time. This indicates that the Debye relaxation model does not hold in such an early time region. 3) From the measurement of the Stokes and anti-Stokes LS intensity ratios, it is found that the LS spectra of relaxation modes in liquids and solids are symmetric with respect to the spectral origin of the scattered light and hence the ratio does not satisfy the Boltzmann distribution rule expected from QM-FDT. These experimental results which contain apparently contradictory data are closely related with the nature of relaxation modes examined, which more or less assume a macroscopic character, and also with the physical basis of relaxation, which is inevitably connected to the observation problem of quantum mechanics. We discuss these points in relation to the physical reality of macroscopic quantity.