Multi-isotopologue analyses of new vibration-rotation and pure rotation spectra of ZnH and CdH

High resolution infrared emission spectra of ZnH, ZnD, CdH, and CdD have been recorded with a Fourier transform spectrometer. The v = 1 → 0 and v = 2 → 1 bands of ZnH, ZnD, CdH, and CdD, as well as the v = 3 → 2 band of ZnD were observed for the X²Σ⁺ ground electronic state. In addition, new rotational spectra have been recorded for CdH and CdD using a tunable far-infrared spectrometer, and pure rotational transitions in the v = 1 level of the ground state were measured. The new data were combined with the previous data from diode laser infrared spectra and pure rotation spectra of ZnH/ZnD and CdH/CdD available in the literature. The data from all isotopologues were fitted together using a Dunham-type energy level expression for ²Σ⁺ states, and Born-Oppenheimer breakdown correction parameters were obtained. The equilibrium rotational constants (B_e) of ⁶⁴ZnH, ⁶⁴ZnD, ¹¹⁴CdH, and ¹¹⁴CdD were determined to be 6.691332(17), 3.402156(7), 5.447074(18), and 2.750761(6) cm⁻¹, respectively, and the associated equilibrium internuclear distances (r_e) are 1.593478(2), 1.593001(2), 1.760098(3), and 1.759695(2) Å, respectively. Simple reduced mass scaling for the spin-rotation interaction constants of ZnH and CdH fully accounted for their isotopologue dependence, and no Born-Oppenheimer breakdown correction was required for these parameters.     

Mie散射大气激光雷达回波信号消光系数边界值估算

报道了一种使用最小二乘法拟合大气激光雷达回波信号,计算消光系数边界值的算法。无云层天气条件下,利用最小二乘法对回波信号全程拟合获得大气消光系数边界值;有云层天气下,先将激光雷达信号在大气中的传输光路分段为云层区和非云层区,忽略回波信号中的云层信息,假设非云层区大气近似均匀,利用最小二乘法拟合获得大气消光系数边界值。     

R矩阵模型拟合中的协方差传递

对⁷Li,¹¹B和¹⁷O系统的R矩阵模型拟合进行了系统的协方差传递特性研究;揭示出部分协方差传递的规律性,发现系统误差的中程相关项在协方差传递中起到非常重要的作用     

关于二重三角级数的有关讨论

文 [1 ]对形如 ∑∞n =0 ∑∞m =0amncosmxcosny等二重三角级数的和函数进行了研究 ,并证明了其范数‖f(x ,y)‖ p =∫π-π∫π-π｜f(x ,y) ｜p1 dx p2 /p1 dy1/p2 <∞所满足的几个不等式 .本文在此基础上对有关问题作了讨论并得到进一步的结果     

KTbP_4O_(12)的能级结构及配位场理论计算

本文报告了77K下KTbP_4O_(12)晶体中Tb~(3+)离子~5D_4-~7F_J(J=0～6)跃迁的荧光光谱,并由此得到~5D_4和~7F_J的Stark能级。运用配位场理论对基态谱项~7F_J的Stark能级进行拟合计算,均方根差10cm~(-1),最大偏差24cm~(-1)。     

Infrared spectroscopy and the characterization of terfenadine crystallized from solvents

In this paper the structural characterization of terfenadine crystallized from ethanol-water, ethanol and methanol is performed by infrared spectroscopy. The OH stretching vibration, composed of three markedly overlapped bands, is analyzed by peak fitting. The assignment of the hydrogen bonds was conducted making use of band parameters, spectroscopic data for CCl₄ solutions, and molecular dynamics calculations from dimeric systems. Terfenadine just precipitated from solvents is never in the highest crystalline state. This state is reached when the samples are heated at a temperature above 100°C. Some amorphous solid is coprecipitated with the crystalline phase, particularly in methanol. This revised version was published online in August 2006 with corrections to the Cover Date.     

A family of permitted trigonometric thin sets

We introduce the notion of perfectly measure zero sets and prove that every perfectly measure zero set is permitted for the families of all pseudo-Dirichlet sets, N-sets, A-sets and N-sets. In particular this means that these families of trigonometric thin sets are closed under adding sets of cardinality less than the additivity of Lebesgue measure.

     

A software package for the evaluation of Zeeman AAS data using a Perkin-Elmer model 3600 data station

The Perkin-Elmer Zeeman/5000 Atomic Absorption Spectrometer is only able to perform a calibration with three single standards or a one-point standard addition. The accuracy and precision of these methods are inappropriate in ETA-AAS, a computer-based data management is essential.A software package for calibration and evaluation was developed using curve fitting by linear regression based on a leastsquares fit when absorbances were transformed by the Baule-Mitscherlich function. The total analytical range could be covered by this method whether peak area or peak height values were fitted. The maximum absorbance levels could be calculated, as well.Absorbance signals were collected and stored by the HGA-graphics software (modified by Perkin-Elmer Nederland B. V.). The Pecowriter software was used for identifying data and file manipulations. The results of the calibration and evaluation can be stored on disk and/or printed. Calibration curves can be plotted on hardcopy output. The Limit of Detection and the Characteristic Mass can be calculated.The use of the CALIBRATION program is demonstrated by the calibration curves for the determination of Pb, Cd, As, Se, Cr, Al, Cu and Ni using mostly STPF-conditions. The performance of the method evaluated by the root mean square percent deviation of the fit is equal to the traditional curve-fitting function as well as to rational or quadratic functions.The use of the EVALUATION program is demonstrated by the results of the direct determination of lead in mineral waters.     

Strategies for organic impurity quantification by H NMR spectroscopy: Constrained total-line-shape fitting

A constrained total-line-shape (CTLS) fitting strategy for organic impurity analysis from ¹H NMR spectra was developed and assessed by studying two examples. In general, total-line-shape fitting allows integration of overlapping lines without suffering from baseline artifacts as much as traditional integration methods. It is shown here that the constrained total-line-shape fitting, where the spectral structures of the multiplets to be fitted are taken into account in form of constraints, allows quantification of seriously overlapping lines and when the signals are close to the root of major signals. Also, a method for removal of ¹³C satellite signals is described. The results indicate that our approach significantly improves the usefulness of qNMR in impurity analysis and that impurity levels of 0.1 mol%, which in some cases means down to 0.01 wt%, can be easily determined with relative standard error smaller than 10%.     

New Second-order Exponentially and Trigonometrically Fitted Symplectic Integrators for the Numerical Solution of the Time-independent Schrödinger Equation

The solution of the one-dimensional time-independent Schr?dinger equation is considered by trigonometrically and exponentially fitted symplectic integrators. The Schr?dinger equation is first transformed into a Hamiltonian canonical equation. Numerical results are obtained for the one-dimensional harmonic oscillator, doubly anharmonic oscillator and the exponential potential.