Surface gap and surface electronic states in CuGeO3 single crystal

The surface and bulk electronic excitations of CuGeO₃ are investigated by means of electron energy loss and polarized X-ray absorption spectroscopy. CuGeO₃ shows a surface charge transfer gap of about 3.0±0.3 eV. The unoccupied oxygen derived density of states, as probed by X-ray absorption at the O 1s edge, is in good agreement with recent many-body calculations.     

Spectroscopic characterization and potential energy functions of the six low-lying electronic states of ArKr+

Pulsed-field-ionization zero-kinetic-energy (PFI-ZEKE) photoelectron spectra of ArKr have been recorded in the wavenumber range 108,000–118,000 cm^?1 using a 1 + 1′ two-photon resonant excitation scheme from the ground X 0⁺ state of ArKr via selected intermediate states located just below the Ar(¹S₀) + Kr([5p[1/2]₀) dissociation limit. The positions of ionic vibrational levels with quantum numbers from 1 to 30, from 0 to 8 and from 0 to 6 were determined for the X(1/2), A₁(3/2) and A₂(1/2) states, respectively. The assignment of absolute vibrational quantum numbers of the ionic states was derived from the isotopic shifts of the spectral lines. Combining these data with literature data on the B(1/2) → X(1/2), C₁(3/2) → A₁(3/2) and C₂(1/2) → A₂(1/2) band systems of ArKr⁺ enabled the derivation of potential energy functions for the lowest six electronic states of ArKr⁺ using a global potential model that includes the effects of the spin-orbit, charge-exchange and long-range interactions.     

一氟化碳电子态的光谱性质和预解离机理的理论研究

采用考虑Davidson修正的内收缩多参考组态相互作用(icMRCI+Q)方法结合相关一致基组aug-cc-pV5Z和aug-cc-pV6Z首次计算了一氟化碳(CF)11个Λ-S 态(X²Π , a⁴Σ^-, A²Σ⁺, B²Δ, 1⁴Π, 1²Σ^-, 2⁴Π, 1^{4}Δ , 1⁴Σ⁺, 2²Σ^-和2⁴Σ^-) 所产生的25个Ω 态的势能曲线. 计算中考虑了旋轨耦合效应、核价相关和标量相对论修正以及将参考能和相关能分别外推至完全基组极限. 基于得到的势能曲线, 获得了束缚和准束缚的Λ-S态和Ω 态的光谱常数, 与已有的实验结果非常符合. 分析了束缚和准束缚的Λ-S态在各自平衡核间距R_e处的主要电子组态. 由于1⁴Π 和2⁴Π态的避免交叉, 发现准束缚态2⁴Π. 由Λ-S态势能曲线的交叉现象, 借助于计算的旋轨耦合矩阵元, 分析了a⁴Σ^-和B²Δ 态的预解离机理. 计算了25个Ω 态的离解关系, 给出了它们的离解极限. 最后研究了A²Σ⁺-X²Π 跃迁特性, 本文计算得到的A²Σ⁺-X²Π跃迁的Frank-Condon 因子和辐射寿命与已有实验值也符合得非常好.     

Determination of the surface states from the ultrafast electronic states in a thermoelectric material

We reveal the electronic structure in Yb Cd₂Sb₂,a thermoelectric material,by angle-resolved photoemission spectroscopy(ARPES)and time-resolved ARPES(tr ARPES).Specifically,three bulk bands at the vicinity of the Fermi level are evidenced near the Brillouin zone center,consistent with the density functional theory(DFT)calculation.It is interesting that the spin-unpolarized bulk bands respond unexpectedly to right-and left-handed circularly polarized probe.In addition,a hole band of surface states,which is not sensitive to the polarization of the probe beam and is not expected from the DFT calculation,is identified.We find that the non-equilibrium quasiparticle recovery rate is much smaller in the surface states than that of the bulk states.Our results demonstrate that the surface states can be distinguished from the bulk ones from a view of time scale in the nonequilibrium physics.     

高度离化的钼离子细致结构能谱测量

高度离化的中、高z元素激光等离子体辐射的细致结构能谱对惯性约束聚变等离子体诊断和原子结构理论计算等方面非常有用．在“神光Ⅱ”激光装置上，聚焦0．35μm激光束于真空室内的钼（Mo）元素固体靶上，产生Mo激光等离子体，用高分辨椭圆弯晶谱仪测量Mo激光等离子体辐射在0．32-0．58nm范围内的X射线细致结构能谱，并对实测能谱进行辨识和归类．辨识出了n=4—2，3—2系列离子共振跃迁和内壳层跃迁的能谱线，还有类氢、类氦离子共振线及伴线．另外，对谱线的半高全宽度（FWHM）值做了分析．在整个测量范围内，谱线精确波长值的绝对误差小于0．0005nm，与HFR方法得到的理论计算结果值比较，两者符合较好．此工作的结果对积累Mo元素离子谱线数据具有重要的意义．     

Rotational constants of the singlet electronic states of the TiO molecule

All the published measurements of the singlet systems of TiO have been surveyed and used in conjunction with recently obtained constants for the a¹Δ state to obtain improved rotational constants for all the singlet states. During the course of this analysis, new measurements were made of the 0-0 band of the δ(b¹Π-a¹Δ) system.     

激发态CsHe(Ar)分子的光离解

研究Cs(62P)+He(Ar)+nhν→Cs(92D)+He(Ar)+(n-1)hν过程,激光频率调到Cs9D3/2→6P1/2跃迁谱线的蓝翼20～100cm-1,测量了精细结构谱线强度分支比I(9D3/2→6P3/2)/I(9D5/2→6P3/2)。实验表明,原子相互作用势和非绝热效应在离解动力学中起关键作用。     

一氧化碳的太赫兹时域光谱研究

以飞秒激光为基础的太赫兹时域光谱技术是一种新型的相干远红外光谱测量技术。文章首次利用太赫兹时域光谱技术测量了一氧化碳气体在0.2～2.5太赫兹频谱范围内的吸收光谱。实验结果表明,一氧化碳在此波段有明显的特征吸收峰,峰值位置与理论计算得到的结果有很好的一致性。随着压强的减小,吸收峰变尖锐。研究一氧化碳的太赫兹吸收光谱特性,对于快速、准确检测环境中有害气体以及排除安全隐患具有重要意义。     

大气压氩直流微放电光谱研究

微空心阴极放电或微放电是一种能够实现高气压下放电的有效方法。利用不锈钢空心针作阴极,不锈钢网作阳极,进行了大气压氩直流微放电实验研究。测量了大气压氩微放电光谱,发现氩气的发 射谱线主要集中在690～860 nm范围,且全部为氩原子4p—4s的跃迁。实验研究了不同放电电流、气体压强、气体流量与谱线强度之间的关系,发现谱线强度随放电电流、气体流量增加均增加,而谱线强 度随压强变化呈现不同特征：谱线强度随压强的增加先增加后降低,在13.3 kPa时强度最大。此外,选用跃迁波长为763.51和772.42 nm的两条光谱线,利用发射谱线强度比值法测量了氩气微放电等离子 体的电子激发温度。结果显示,其电子激发温度处于2 000～2 800 K之间,且随放电电流的增加而增加,随气体压强和气体流量的增加而降低。     

Improved molecular constants for the and states of NaH

Improved molecular constants for the and states of the NaH molecule are presented. NaH molecules are produced by reactive scattering of H and Na₂ in a crossed beam experiment. High vibrational levels (6 9) of the NaH molecules are predominantly populated. Their excitation spectrum in the range has been measured using a new variant of Doppler spectroscopy. The transition frequencies involving the vibrational levels 2 8 in the and 6 9 in the state have been determined with an accuracy of better than . Using also previously published data a new set of molecular constants for the and state is derived. In particular, the vibrational dependence of the rotational constants B, D and H as well as some of v”-v' band origins for and is determined. The transition frequencies measured here or published previously are reproduced by these new coefficients with an accuracy of 0.1 cm^-1 [rms value] with a maximum deviation of 0.4 cm^-1. New RKR potential energy curves have been calculated up to the turning points of the levels v” = 9 in the state and v' = 25 in the state. Received 21 August 1999     

Spectroscopic constants of the ground and lower vibrational states of CH2BrF: A combined high resolution infrared and microwave study

The enriched ⁸¹Br isotopic species of bromofluoromethane has been investigated in the infrared and microwave regions. The rovibrational spectrum of the ν₅ fundamental has been studied by high resolution FTIR spectroscopy, while the rotational spectra of the ground and v₆ = 1 states have been observed by means of microwave spectroscopy. More than 2700 transitions have been assigned in the ν₅ band and the analysis of the rovibrational structure reveals a first-order c-type Coriolis resonance with the v₆ = 2 state. The present study improves the ground state constants available in the literature and enables the determination of further centrifugal distortion parameters together with the full bromine quadrupole coupling tensor. A set of spectroscopic parameters up to the sextic distortion terms for the vibrational excited states has been accurately evaluated for the first time.     

Soft x-ray spectroscopy for probing electronic and chemical states of battery materials

The formidable challenge of developing high-performance battery system stems from the complication of battery operations, both mechanically and electronically. In the electrodes and at the electrode–electrolyte interfaces, chemical reactions take place with evolving electron states. In addition to the extensive studies of material synthesis, electrochemical, structural, and mechanical properties, soft x-ray spectroscopy provides unique opportunities for revealing the critical electron states in batteries. This review discusses some of the recent soft x-ray spectroscopic results on battery binder,transition-metal based positive electrodes, and the solid-electrolyte-interphase. By virtue of soft x-ray's sensitivity to electron states, the electronic property, the redox during electrochemical operations, and the chemical species of the interphases could be fingerprinted by soft x-ray spectroscopy. Understanding and innovating battery technologies need a multimodal approach, and soft x-ray spectroscopy is one of the incisive tools to probe the chemical and physical evolutions in batteries.     

德拉沙星葡甲胺波谱学数据解析

本文采用元素分析、紫外吸收光谱、红外吸收光谱、质谱和核磁共振（NMR）波谱（包含¹H NMR、¹³C NMR、DEPT、¹H-¹H COSY、¹H-¹³C HSQC和¹H-¹³C HMBC）等方法对德拉沙星葡甲胺进行了结构分析,确证了德拉沙星葡甲胺的结构,分析了其IR谱图特征吸收峰对应的基团,对其¹H和¹³C NMR信号进行了完整归属.并通过差示扫描量热法、热重分析及粉末X-射线衍射分析对德拉沙星葡甲胺的晶型进行了初步研究.     

碱金属碳酸盐的拉曼光谱研究

报导了用高温激光Raman光谱仪测定了不同温度 (至 1 2 73K)下固体和熔融态的Li2 CO3、Na2 CO3和K2 CO3的Raman光谱 ,分析了CO2 -3 对称伸缩振动模随温度升高的波数移动情况和半高宽的变化 ,结合前人的振动光谱和X射线测试结果以及分子动力学模拟工作 ,讨论了碳酸盐熔体的结构特征 ,以及不同的碱金属离子对碳酸根离子的振动造成的不同影响     

Spectroscopic studies of tantalum doped borate glasses

Glasses with formula 30Li₂O 60B₂O₃xTa₂O₅ (10−x) Bi₂O₃ for x=0, 2, 4, 6 and 8 were prepared via normal melt quenching technique and characterized by refractive index and MDSC. Refractive index (μ) and glass transition temperature (T_g) are found to increase with increase in dopant concentration. Impedance spectra of the samples were recorded in the frequency range 100 Hz–5 MHz in the temperature range 175–275 °C. The plots are typical of those recorded for disordered systems. Conductivities and relaxation times are found to follow Arrhenius type of relation and activation energies are calculated. Optical absorption spectra were recorded in the wavelength range 200–900 nm range from which cutoff wavelength (λ_c) and optical band gap energy (E_g) are evaluated. λ_c is found to decrease while E_g to increase with increase in composition. FTIR spectra of the samples were recorded in the frequency range 400–1500 cm⁻¹ which exhibit characteristic bands corresponding to BO₃, BO₄ stretching vibrations and BO bending vibration. Tightening of the structure is indicated by increase in the vibration of BO₃ at the cost of BO₄ for 8 mol% of Ta₂O₅. This is in support of the highest value of T_g for this sample among the series. Raman spectra of the samples were recorded in the frequency range 200–1200 cm⁻¹. With successive addition of Ta₂O₅, increase in the vibration of Ta–O groups TaO₆ groups to be responsible for observed increase in μ and T_g. An attempt is made to prepare tantalum doped borate glasses and study them by spectroscopic techniques.     

Spectroscopic Studies of the Stability of Doped Polythiophenes Under Air

Abstract

The stability of the doped state of conductive polythiophenes under air was investigated by the use of Infrared (IR) and UV-visible (UV) spectroscopies. Poly(3-methyl thiophene) doped with BF₃-ethyl ether (BFEE). shows higher stability due to its stereoregularity-chain structure. While the doped polythiophene (PT) degrades easily under the moisture.     

Interaction of quercetin with ovalbumin: Spectroscopic and molecular modeling studies

The binding of quercetin (QCT) to ovalbumin (OVA) in aqueous solution was investigated by molecular spectroscopy and modeling at pH 7.4. The fluorescence, synchronous fluorescence and UV-absorption spectroscopies were employed to study the mode and the mechanism for this interaction. QCT binding is characterized by one high affinity binding site with the association constants of the order of 10⁵. The distance between donor (OVA) and acceptor (QCT) was estimated according to Forster's theory of non-radiation energy transfer. Molecular docking showed that the QCT can bind to the active site of OVA. The binding dynamics was expounded by thermodynamic parameters, molecular modeling and accessible surface area calculation, which entails that hydrophobic interactions, hydrogen bonding and electrostatic forces stabilizes the interaction.     

Spectroscopic Trends for the Determination of Illicit Drugs in Oral Fluid

Abstract

The present work aims to review all of the articles published so far, focused on the determination of drugs of abuse in oral fluid. This fluid provides a simpler, faster, and more controllable sampling in comparison with the other biological fluids, such as blood or urine. Actually, the main goal of the researchers is to lower the limit of detection (LOD) to detect quantities of drugs smaller than the cut-off limits established by law for drug controls. Advances in Raman, infrared (IR), and nuclear magnetic resonance (NMR) spectroscopy applications are discussed. Surface-enhanced Raman spectroscopy (SERS) has been shown as the most sensitive technique for the detection of illicit drugs in oral fluid. The use of IR spectroscopy for determining drugs of abuse in oral fluid is growing, although the LODs obtained until now do not yet satisfy the necessities in the forensic field. Finally, NMR spectroscopy has seldom been used to determine drugs in oral fluid. Another future trend seems to be related with the use of portable instrumentation, which would allow us to perform in-situ analysis. This last application seems to be particularly promising to perform roadside drug tests and to identify overdose drugs in patients in emergency conditions.     

SF分子基态及低激发态势能函数与光谱常数的研究

采用含Davidson修正的内收缩多参考组态相互作用的方法和考虑相对论修正, 在价态范围内的最大相关一致基 aug-cc-pV6Z 的条件下, 对SF分子的基态²∏及几个低激发态⁴∑^-, ²∑^-, ²Δ进行了势能扫描计算. 对SF分子的势能曲线进行拟合, 得到了该分子的光谱常数R_e, ω_e, ω_eχ_e, D₀, D_e, B_e和 α_e, 通过比较发现它们与已有的实验结果较为一致. 利用SF分子的势能曲线, 通过求解双原子分子核运动的径向Schrödinger方程得到J=0 时SF分子所计算各电子态的多个振动态. 对于每一振动态, 分别计算了振动能级、惯性转动常数和离心畸变常数. 关键词： SF 势能曲线 光谱常数 分子常数