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21.
Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized. 相似文献
22.
A fully quantum mechanical approach to the calculation and normalization of the Franck–Condon factors for diatomic species is described. The treatment is based on the fundamental demand of completeness of the energy eigenfunctions, which results in the rigorous sum rule for the Franck–Condon overlap integrals. The importance of this general rule has been discussed and thoroughly illustrated in the case of diatomic xenon molecules. Exactly solvable reference potentials for this system have been constructed and a complete basis of the actual energy eigenstates (including both bound and scattering states) has been created. Several direct spectroscopic applications to xenon excimers are presented, and their good agreement with relevant experimental data demonstrated. In particular, a kinetic model is proposed to explain the observed oscillatory structures in the fluorescence spectra of Xe2* [Chem. Phys. Lett. 117 (1985) 301] related to their classical left turning points. The same model gives a uniform explanation to the well-known first and second emission continua of rare gases. 相似文献
23.
T. K. Solovykh 《Journal of Applied Spectroscopy》1997,64(5):654-657
The role of impurity ions in formation of the optical properties of rare-earth orthoferrites is investigated. Optical spectra
of the substituted against unsubstituted orthoferrites are presented. The influence of different isovalent substitutions on
the optical absorption of orthoferrites that are promising for magnetooptics is studied.
Institute of Solid-State and Semiconductor Physics of the Academy of Sciences of Belarus, 17, P. Brovka St., Minsk, 220072,
Belarus. Translated from zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 5, pp. 642–645, September–October, 1997. 相似文献
24.
对溴分子在68800-7200cm^-1范围内的两个被观察到的[^2Π3/2]4d偶宇称里堡态的转动光谱进行了计算模拟,确定了转动常数,并且证实了原先对实验光谱的传动结构和电子角动量的标识。 相似文献
25.
本文系统研究了MFX体系中Eu3+荧光光谱特征,着重讨论了X-,M2+及杂质缺陷(主要为O2-)对Eu3+发光的影响. 相似文献
26.
A simple model has been developed to describe the Zeeman patterns of far-infrared laser magnetic resonance spectra of the monobromomethyl radical CH2Br observed at 447.3 and 671.1μm. A satisfactory agreement between the experimental spectra of the radical and their simulation with this simple model has been achieved. This approach can be used to gain further information about the structure and the spectrum of this interesting radical. 相似文献
27.
Jing Zhang Dan Shan Shaolin Mu 《Journal of polymer science. Part A, Polymer chemistry》2007,45(23):5573-5582
A copolymer, poly(aniline‐co‐o‐aminophenol), was prepared chemically by using ammonium peroxydisulfate as an oxidant. The monomer concentration ratio of o‐aminophenol to aniline strongly influences the copolymerization rate and properties of the copolymer. The optimum composition of a mixture for the chemical copolymerization consisted of 0.3 M aniline, 0.021 M o‐aminophenol, 0.42 M ammonium peroxydisulfate, and 2 M H2SO4. The result of cyclic voltammograms in a potential region of ?0.20 to 0.80 V (vs.SCE) indicates that the electrochemical activity of the copolymer prepared under the optimum condition is similar to that of polyaniline in more acid solutions. However, the copolymer still holds the good electrochemical activity until pH 11.0. Therefore, the pH dependence of the electrochemical property of the copolymer is improved, compared with poly(aniline‐co‐o‐aminophenol) prepared electrochemically, and is much better than that of polyaniline. The spectra of IR and 1H NMR confirm that o‐aminophenol units are included in the copolymer chain, which play a key role in extending the usable pH region of the copolymer. The visible spectra of the copolymers show that a high concentration ratio of o‐aminophenol to aniline in a mixture inhibits the chain growth. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 5573–5582, 2007 相似文献
28.
通过建立能够自洽地描述核子和反核子束缚态的相对论Hartree模型来研究有限核中的量子真空,其中狄拉克海对介子场方程的贡献由单圈图考虑,模型中还引入了ω介子和ρ介子的张量耦合项.在拟合球形核的性质后得到模型的参数,给出核子有效质量为m*/MN≈0.78;计算得到的核子壳模型能级与实验值相一致,在考虑张量耦合项的效应后真空反核子位阱深度增大了20—30MeV. 相似文献
29.
有界连通区域上Dirichlet空间及其算子 总被引:1,自引:0,他引:1
本文主要讨论了有界连通区域Dirichlet空间上Toeplitz算子的Fredholm性质,计算了符号在C1中的Toeplitz算子的本性谱和Fredholm指标. 相似文献
30.
研制了一台五通道ROSS-FILTER-PIN软X射线能谱仪,能谱范围为0.28—1.56keV.它由5个连续能段组成,每个能段的起止边由罗斯滤片对(ROSS-FILTERS)的L或K吸收边确定.罗斯滤片对的厚度通过优化计算得到,为了使每个通道的灵敏区外响应(即所测能段外响应)与通道总响应之比最小,在滤片对的第二滤片上镀上了一定厚度的第一滤片材料;为了缩减滤片表面积以增强低能滤片的抗冲击能力及方便滤片加工,能谱仪采用了小探测面积的PIN探测器(1mm2).借助此能谱仪,测量得到了喷气式Z箍缩(Z-pinch)等离子体辐射软X射线能谱的分布,并研究了软X射线产额随箍缩状况的变化趋势.
关键词:
Z箍缩等离子体
罗斯滤片
软X射线能谱 相似文献