Evaluation of Expansion Coefficients from Optimal Fitting Parameters for the Analysis of Spectra of Diatomic Molecules and an Application to LiH

To evaluate individual expansion coefficients composing fitting parameters of the Born-Oppenheimer corrections to Dunham's coefficients Y(ij) that have been given analytically with the Delta(B) and Delta(omega) formalism, we examined the consistency of analytic expressions for those corrections with Watson's assertion of the experimental inseparability of nonadiabatic corrections Q(a, b)(r) for a molecule AB. Derived analytic expressions in terms of optimal fitting parameters for the corrections are essential to evaluate individual expansion coefficients. These expressions also reveal redundancies between empirical correction parameters Delta(ij). A method of evaluating nonadiabatic vibrational corrections Q(a, b)(r) and adiabatic corrections S(a, b)(r) separately consistent with Watson's assertion of inseparability is presented and is applied to an analysis of spectral data of LiH. Functions Q(a, b) and S(a, b) for LiH are thus successfully evaluated; S(H, Li)(r) values agree well with those predicted simply by wobble-stretch theory. Experimental values for optimal fitting parameters r(H)(1q) and r(H)(2q) are nearly equal to those of r(Li)(1q) and r(Li)(2q), respectively, in agreement with a theoretical relation r(a)(iq)=r(b)(iq). Copyright 2001 Academic Press.     

Quantum Groups and Spectra of Diatomic Molecules

We briefly review and further investigate the quantum group theoretic approach to the spectra of the diatomic molecules presented by the authors recently. The vibration-rotational structures as well as the interactions of vibrations and rotations are described in the quantum group theoretic approach satisfactorily. When nylor expanded, the analytic formulae of the new approach reproduce the results of nonlinear vibratingrotator model. For some particular states of randomly selected molecules, the parameters of the new approach are computed to fit the phenomenological data to high accuracies. We also supply an analysis of the (pseudo-) potential implied in the new model, and compare it with the conventional model of the local potential that is applied in the explanation of the Dunham formula of energy spectra.     

Millimeter-Wave Spectra and Global Torsion-Rotation Analysis for the CH(3)OD Isotopomer of Methanol

New millimeter-wave and microwave measurements for CH(3)OD have been combined with previous literature data and with an extended body of Fourier transform far-infrared observations in a full global analysis of the first two torsional states (v(t) = 0 and 1) of the ground vibrational state. The fitted CH(3)OD data set contained 564 microwave and millimeter-wave lines and 4664 far-infrared lines, representing the most recent available information in the quantum number ranges J 相似文献   

一种改进小波算法及其在拉曼光谱预处理的应用

针对现有用于光谱预处理的小波变换算法对光谱噪声和背景荧光等处理效果不佳的局限性,本文提出了一种改进的小波变换算法——小波变换频率分量相关选择法,首先对拉曼光谱进行小波棱镜分解,然后计算各个频率分量与待测质量指标的相关系数,设定相关系数的相对阈值,提取高于阈值的小波频率分量波长点光谱数据作为校正模型的有效输入数据。将其应用于汽油低分辨率拉曼光谱的预处理,并采用预处理后光谱建立的偏最小二乘模型预测值的最大正负误差和交叉检验的均方误差作为指标。实验结果证明,与其他常见预处理方法比较,该方法并能够很好地减弱荧光背景干扰和高频噪声,显著提高了基于偏最小二乘方法建立的汽油辛烷值的模型预测精度,其均方误差减少为0.23;此外,采用该预处理方法的偏最小二乘模型的均方误差随主元数变化不大,稳健性也比采用其他预处理方法的效果好。     

Infrared laser spectra of HF and DF

The six lowest states, dissociating into the $\text{(}{}^2\text{P)}\text{Al}\text{(}{}^4\text{S)}\text{N}$ and $\text{(}{}^2\text{P)}\text{Al}\text{(}{}^2\text{D)}\text{N}$ atomic states, are calculated using a nonempirical pseudopotential for the representation of the atomic cores and an extensive CI. The ground state is assigned as ³Π, but the ¹Σ⁺ and ³Σ^? minima are less than 0.5 eV higher. The results are compared with the few experimental data.     

双原子分子电子光谱的振动结构分析

从电子振转能级的光谱项出发,分析了双原子分子电子振动谱带序和电子振动谱带列的规律,并归纳出德兰德斯表(Deslandres table)及其主要性质。以C₂分子电子振动光谱的斯簧谱带系作为实例,说明了如何对电子振动光谱的测量值进行标识,并将它们按振动结构规律整理成德兰德斯表,从而获得有关分子光谱不同态的非谐性常数、振动频率等重要参数以及任意谱带的波数公式。     

Vibrational-rotational Einstein coefficients for HF/DF and HCl/DCl

The RKR potential functions have been combined with the best experimentally based dipole functions to calculate the Einstein coefficients for HF/DF and HCl/DCl. Calculations were done for the Δν = 1,2,3 transitions for a wide range of ν′ (?15 for HF/DF and ?8 for HCl/ DCl) and J′ (?25). Experimental tests involving comparison of P- and R-branch line intensities for high-J′ transitions of the HF (ν₁ → ν₀, ν₂ → ν₁ and ν₃ → ν₂ bands) and the Δν = 2 and Δν = 1 transitions for HF/DF and HCl are done to examine the reliability of the Einstein coefficients for the rotational and vibrational levels, respectively. Good agreement is obtained for HF/DF even for the high-J′ R-branch intensities which vary markedly with J′. But the data suggest improvement is needed in the dipole functions for HCl (and DCl).     

HF/DF激光传输的大气衰减特性

大气中的水汽对DF激光主要强线的吸收相对较小,而HF激光的大多数谱线受水汽和CO2分子等的吸收较大。利用较新的HITRAN96数据库和我国不同地区的气象资料,采用逐线积分法计算了HF/DF 激光的大气衰减情况。所选的谱线中,在合肥地区（年平均）, HF的水汽吸收系数最大值可达到10km-1的数量级,二氧化碳吸收系数最大可达10-4~10-3km-1量级,P2(8)线吸收最弱;DF激光水汽吸收系数最大值可达到10-1km-1,比HF低2个量级,且随高度衰减很快,10km处就到10-5~10-4km-1量级,P2(8)线吸收最弱。在我国,由南向北,由夏季到冬季,水汽浓度减少,大气对HF/DF激光的吸收率也相应地递减。     

HF/DF激光传输的大气衰减特性

 大气中的水汽对DF激光主要强线的吸收相对较小，而HF激光的大多数谱线受水汽和CO₂分子等的吸收较大。利用较新的HITRAN96数据库和我国不同地区的气象资料，采用逐线积分法计算了HF/DF 激光的大气衰减情况。所选的谱线中，在合肥地区（年平均）， HF的水汽吸收系数最大值可达到10km^-1的数量级，二氧化碳吸收系数最大可达10^-4~10^-3km^-1量级，P2(8)线吸收最弱；DF激光水汽吸收系数最大值可达到10^-1km^-1,比HF低2个量级，且随高度衰减很快，10km处就到10^-5~10^-4km^-1量级，P2(8)线吸收最弱。在我国，由南向北，由夏季到冬季，水汽浓度减少，大气对HF/DF激光的吸收率也相应地递减。     

改进欧拉算法在油液光谱分析趋势预测中的应用

基于原子发射光谱油液分析是大型机械设备磨损状态监测与故障诊断的重要技术,由于灰预测理论在趋势预测方面具有明显的优势,文章利用油液原子发射光谱分析结果,结合灰预测理论,建立了某综合传动油液中金属元素Fe趋势变化的灰预测模型。在模型参数辨识求解上首次引入了改进欧拉算法,解决了避免原灰预测模型在实际应用过程中出现的预测结果主要依赖于第一个实测值的问题,使得预测结果更准确。将该算法结合原子发射光谱分析Fe元素浓度的阈值制定,有效地捕捉到综合传动发生故障的征兆信息,及时采取措施防止综合传动的故障,具有很好的推广应用价值。     

Thermal Emission Spectra of two New Diatomic Emitters - CrS and MnS

Band spectra of two hitherto unknown diatomic emitters - CrS and MnS have been observed in thermal emission using a vacuum graphite furnace. While the spectrum attributed to CrS lies in the spectral region λλ3860 - 4650, MnS bands fall in the region λλ4200 - 5900. Vibrational analyses of the bands observed in both the cases give spectroscopic constants which tally nicely with the mass-spectrometric data.     

HF和DF分子双光子布居转移过程中的同位素效应

通过求解含时薛定谔方程,研究了XF(X=H,D)分子体系双光子共振条件下布居转移过程中的同位素效应.对于这两个分子体系,基电子态上的振动能级v=0和v=2被考虑成初始态和目标态.详细讨论了激光场峰值强度和脉冲持续时间对布居转移过程的影响.脉冲持续时间需要长于860 fs才能保证DF分子体系可以获得较为显著的布居转移几率(大于80%),而对于HF分子体系,该参数只需长于460 fs.与HF分子体系相比,中间态v=1和较高的v=3振动态会对DF分子体系的双光子共振布居转移过程产生更重要的影响.     

q变形转动振子模型(Ⅰ)——q振子与双原子分子振动谱

我们提出具有量子群对称性的q变形转动振子模型,并采用这一模型对一类微观系统的转动振动谱给出相当精确的描述。本文集中讨论q振子模型,指出,q振子代数的表示及相应的能级结构可以准确地描述双原子分子的红外振动谱、振动喇曼谱、电子跃迁振动谱及相应的选择定则。 关键词：     

Comparison of Spectra Excited in HF and DC Hollow Cathode Discharges

Spectra excited in hollow cathode discharges operating at high frequency (27.2 MHz) and direct currents have been compared. The cathodes made of copper, brass and steel and argon as a carrier gas were used. Line intensity ratios (I_hf/I_dc) for species excited at different pressures have been investigated and discussed.     

偶偶Pd同位素核的HF态及能谱研究

采用修正的表面δ相互作用（ＭＳＤＩ），对１０６Ｐｄ、１０８Ｐｄ、１１０Ｐｄ、１１２Ｐｄ、１１４Ｐｄ和１１６Ｐｄ等６个偶偶核做了形变ＨＦ计算．得到了长椭球、扁椭球和一些激发态的解．结果表明，在质量数为１０６到１１６间的原子核存在形状过渡，且单粒子能级随质量数及组态的不同而不同．同时，还用近似角动量投影形变Ｈａｒｔｒｅｅ－Ｆｏｃｋ（ＰＤＨＦ）方法对１１０Ｐｄ进行了能谱计算，其计算结果与实验谱基本一致，并且发现投影谱具有γ软性核谱的特征． By using modified surface delta interaction, the deformed Hartree Fock calculations are performed for the six nuclei: 106 Pd, 108 Pd, 110 Pd, 112 Pd, 114 Pd and 116 Pd. The prolate, oblate and some particle hole excited configurations are obtained.The calculated results show that there is a form transition from mass number 106 to 116, and that single particle energy spectra are different not only for the nuclei with different mass...     

血液的荧光光谱特征分析及应用研究

把荧光分析技术应用于血液分析,给出了正常血液与异常血液用不同光波激发测得的荧光光谱曲线,通过比较正常血液与血糖、血脂及胆固醇异常血样的光谱特性,分析其光谱之间的差异。实验结果表明:高血糖全血和高胆固醇、高甘油三脂血清的荧光比正常全血的强,通过荧光强度比较可判断血样是否异常;高血糖全血、高胆固醇血清都表现出特定的荧光峰位,可通过特征荧光峰检测出血清中胆固醇与甘油三脂含量的高低;通过比较Stokes位移的差异,可判断血样是否异常。文章提出的新方法,克服了传统血液检测方法的诸多不足,为血液检测分析提供一种新的途径。与传统的血液检测方法相比,文章提出的方法具有操作简单、分析方便等特点,其研究具有一定的先进性,为疾病诊断提供了有用的实验依据。     

An Improved F-Expansion Method and Its Application to Coupled Drinfel'd-Sokolov-Wilson Equation

With the aid of computerized symbolic computation, an improved F-expansion method is presented to uniformly construct more new exact doubly periodic solutions in terms of rational formal Jacobi elliptic function of nonlinear partial differential equations (NPDEs). The coupled Drinfel'd-Sokolov-Wilson equation is chosen to illustrate the method. As a result, we can successfully obtain abundant new doubly periodic solutions without calculating various Jacobi elliptic functions. In the limit cases, the rational solitary wave solutions and trigonometric function solutions are obtained as well.     

DF/HF化学激光器HYLTE喷管的副喷管质量流量系数

 对DF/HF化学激光器HYLTE喷管的副喷管质量流量进行了数值和理论计算，得出入口滞止压力在0.01~0.4MPa之间、喉道半高度在0.1~0.9mm之间的喷管的氘气，氢气和氦气质量流量系数，总结出质量流量系数随入口滞止压力和喉道高度的变化规律，并给出拟合公式，为副喷管的设计提供依据。     

拉曼光谱法在纸张分析中的应用

拉曼光谱法作为一种高效无损的分析方法,在纸张分析中得到了广泛的应用,本文概述了拉曼光谱法在纸张分析中的主要应用方向。     

载脂蛋白免疫复合物微粒的共振散射光谱研究及分析应用

在pH 6.8的Na₂HPO₄-NaH₂PO₄缓冲溶液中和聚乙二醇存在下,载脂蛋白A1(APOA1)、载脂蛋白B(APOB)与相应的抗体发生特异性结合,分别形成粒径约为180,140 nm的抗体抗原免疫复合物微粒,导致体系在340,470 nm处的共振散射峰增强。分别研究了pH、抗血清、聚乙二醇浓度、温育时间和共存物质的影响。在最佳条件下,APOA1浓度在8.4～430.0 ng·mL-1, APOB浓度在14.8～590.0 ng·mL-1范围内与其共振散射强度成良好线性关系,方法的检出限分别为6.2和7.0 ng·mL-1,用于定量分析血清中的APOA1与APOB, 获得满意结果。