三角晶场中4A2(3d3)态离子全组态EPR理论研究

在中间场耦合图像中,建立了＾４Ａ２（３ｄ＾３）态离子全组态ＥＰＲ理论;研究了ＥＰＲ参量随三角晶参量Ｖ、Ｖ＇及立方晶场参量Ｄｑ变化关系;用完全对角化方法验证了Ｍａｃｆａ５ｌａｎｅ ＥＰＲ的三阶微扰公式,结果表明,在较大的晶场范围内微扰公式的收敛性很好;研究了ＥＰＲ参量的微观起源及自放二重态对ＥＰＲ参量的贡献,指出自旋二重 对零场分裂参量的贡献不可忽略,二重态对ｇ因子的贡献甚微。     

液氦温度(4.2K)下LaOBr:Ce3+,Tb3+粉末的电子顺磁共振研究

本文研究了LaOBr:Ce+3,Tb3+粉末在液氦温度(4.2K)下的电子顺磁共振,并且进行了晶体场理论计算,理论与实验结果符合得较好,这表明Ce,Tb离子取代了基质中La离子形成发光中心。     

Longitudinally detected EPR: improved instrumentation and new pulse schemes.

A new setup for longitudinal detection (LOD) of EPR signals based on a commercial pulse EPR spectrometer equipped with an ENDOR probehead is presented. The design is suited for pulse LOD EPR and amplitude-modulated cw LOD EPR experiments. The sensitivity is substantially increased compared with earlier designs. Two new pulse schemes that take full advantage of the special properties of the setup are invented. In transient-nutation longitudinally detected EPR (TN-LOD EPR), the nutation of magnetization during a microwave pulse is used to measure the EPR signal. In pulse-train excited longitudinally detected EPR (PT-LOD EPR), a train of microwave pulses that periodically inverts the magnetization is applied. First experimental results on radicals and metal complexes at room temperature are presented.     

Ni^2＋：CsMgCl3的光学吸收谱和EPR的研究

应用三角晶场中d^2(d^8)电子组态包括静电相互作用和自旋－轨道耦合作用的强场能量矩阵,采用完全对角化方法,精确地计算了具有D3d对称的Ni^2 :CsMgCl3的光学吸收谱和EPR谱,理论结果与实验值符合得很好。     

Bell’s inequality, Einstein, Podolsky, Rosen arguments and von Neumann’s projection postulate

This paper is devoted to analysis of the role of projection postulate in Einstein, Podolsky, and Rosen-EPR [1] argument against completeness of QM. It will be shown that the EPR considerations do not match with von Neumann’s quantum measurement theory (QMT). The root of EPR’s conclusion on incompleteness of QM is the misuse of von Neumann’s projection postulate. EPR applied this postulate to observables with degenerate spectra (which is totally forbidden by von Neumann’s axiomatics of QM). Consequences for Bell’s inequality and quantum information theory are analyzed. This paper might stimulate discussion on the role of projection postulate in quantum information theory, especially quantum cryptography and teleportation.     

Radiation dose reconstruction from L-band in vivo EPR spectroscopy of intact teeth: Comparison of methods

In vivo EPR tooth dosimetry is a more challenging problem than in vitro EPR dosimetry because of several potential additional sources of variation associated with measurements that are made in the mouth of a living subject. For in vivo measurement a lower RF frequency is used and, unlike in the in vitro studies, the tooth cannot be processed to optimize the amount and configuration of the enamel that is measured. Additional factors involved with in vivo measurements include the reproducibility of positioning the resonator on the surface of the tooth in the mouth, irregular tooth geometry, and the possible influence of environmental noise. Consequently, in addition to using the theoretical and empirical models developed for analyzing data from measurements of teeth in vitro, other unconventional and more robust methods of dose reconstruction may be needed. The experimental parameter of interest is the peak-to-peak amplitude of the spectrum, which is correlated to the radiation dose through a calibration curve to derive the reconstructed dose. In this study we describe and compare the results from seven types of computations to measure the peak-to-peak amplitude for estimation of the radiation induced signal. The data utilized were from three sets of in vivo measurements of irradiated teeth. Six different teeth with different doses were placed in the mouth of a volunteer in situ and measurements of each tooth were carried out on three different days. The standard error of dose prediction (SEP) is used as a figure of merit for quantifying precision of the reconstruction. We found that many of the methods gave fairly similar results, with the best error of prediction resulting from a computation based on a Lorentzian line model whose center field corresponds to the known parameter of the radiation-induced EPR spectra of teeth, with corrections from a standard sample that was measured as part of the data acquisition scheme. When the results from the three days of measurement were pooled, the SEP decreased dramatically, which suggests that one of the principal sources of variation in the data is the ability to precisely standardize the measurements conditions within the mouth. There are very plausible ways to accomplish improvements in the existing procedures.     

An optional explanation for nickel sites of nickel-zinc phosphate glasses by their optical spectra and EPR g factor

In this paper, the nickel site, optical spectra and electron paramagnetic resonance (EPR) g factor of nickel-zinc phosphate glasses have been studied by ligand-field theory. The orbital mixing effect between p and d orbits has been included in the calculation by two-spin-orbit parameter model. The present study shows that nickel occupies the tetrahedral zinc site with cubic symmetry in nickel-zinc phosphate glasses. Unlike the result of previous study that assigns nickel to an octahedral interstitial site, it is an optional explanation for nickel sites in nickel-zinc phosphate glasses by analysing the optical absorption spectra and EPR g factor.     

EPR States and Bell Correlated States in Algebraic Quantum Field Theory

A mathematical rigorous definition of EPR states has been introduced by Arens and Varadarajan for finite dimensional systems, and extended by Werner to general systems. In the present paper we follow a definition of EPR states due to Werner. Then we show that an EPR state for incommensurable pairs is Bell correlated, and that the set of EPR states for incommensurable pairs is norm dense between two strictly space-like separated regions in algebraic quantum field theory.     

Ni2+:RbMgF3的电子顺磁共振谱的研究

含有过渡金属离子的晶体的光学吸收谱、零场分裂D值和g因子与晶体结构有密切关系,应用Ni^2 的参量化d轨道和三角晶场中d^8电子组态的强场能量矩阵,通过建立完全对角化方法,精确地计算了具有C3ν和D3d两种对称的Ni^2 ：RbMgF3的电子顺磁共振谱,分析了Ni^2 ：RbMgF3的零场分裂D值和g因子与晶体结构参量R和θ的依赖关系。理论值与实验值符合得很好。     

Determination of T1-spin-lattice relaxation time in a two-level system by continuous wave multiquantum electron paramagnetic resonance spectroscopy in a presence of tetrachromatic microwave irradiation

Applicability of continuous wave multiquantum EPR methods to study relaxation times at X-band is examined. Multiquantum transitions excited in a two-level system by tetrachromatic irradiation are used for these studies. The Bloch equation model is applied to simulate lineshapes of the three quantum transitions as a function of frequency difference between exciting fields. The dependence of multiquantum transition signals on relaxation times and microwave amplitude is shown. On this basis a method of deducing relaxation times from these signals is formulated. The case of a homogeneously and inhomogeneously broadened resonance line is considered. Two experimental methods are used to verify the proposed hypothesis: the X-band continuous wave multiquantum EPR with four frequencies microwave field and saturation recovery EPR. The values of T₁ obtained from CW MQ EPR and SR EPR are compared.     

Ti：Al2O3晶体中Ti^3＋离子的电子顺磁共振研究

通过对Ｔｉ：Ａｌ２Ｏ３晶体的不同取向的电子顺磁共振（ＥＰＲ）研究，认为在９３Ｋ温度下观测到的ｇ＝２．００的强烈各向异性的共振线是来自于Ｔｉ：Ａｌ２Ｏ３晶体中的Ｔｉ３＋离子２Ｔ２ｇ能态的中间能级１Ｅ１／２的顺磁共振吸收。而室温下观察到的ｇ≈２．００的吸收线是由Ｔｉ３＋离子２Ｔ２ｇ能态上能级２Ａ１的共振吸收产生的。由晶体场理论进行的计算与上述结果基本符合。     

Electronic g-factor measurement from ENDOR-induced EPR patterns: malonic acid and guanine hydrochloride dihydrate

Measurement of electronic g-factors (g) from radicals in irradiated organic crystals is generally difficult because the overall EPR pattern is usually the composite of several components, e.g., from multiple radicals and from multiple magnetic sites. However, when an ENDOR line is fully resolved, the method of ENDOR-induced EPR (EI-EPR, or EIE) in principle permits identification of the EPR pattern from the individual component yielding the line. To examine this method as an approach useful for measuring g, we used it to measure those of known radicals in two different crystal systems. First, to verify correspondence of the EIE and EPR sufficient for using EIE patterns to extract g, we used both EIE and EPR to measure g of (*CH(COOH)(2) from irradiated crystals of malonic acid. Then, to illustrate the procedure applied to a system giving a more complex EPR pattern, we used EIE to measure g of the O6-protonated anion radical of guanine in irradiated guanine.HCl.2H(2)O crystals. EPR results from the malonic acid radical are g(max)=2.00374(2), g(mid)=2.00331(2), and g(min)=2.00234(3); EIE results from the same radical are g(max)=2.00375(2), g(mid)=2.00334(2), and g(min)=2.00238(2), where numbers in parentheses indicate statistical uncertainties in the respective least significant digits. In addition, eigenvectors from the two sets of measurements agree to approximately 1 degrees. Results from the guanine radical are g(max)=2.00490(2), g(mid)=2.00318(4), and g(min)=2.00218(4). (The uncertainties should reliably indicate relative accuracy, while absolute accuracy is within +/-0.0002 as indicated by simultaneous measurement of Cr(3+) in MgO.)     

Mixed states in the EPR experiment

Page's density operator reformulation of the EPR experiment is briefly reviewed. It is argued that this resolution of the EPR paradox relies on a reinterpretation of the concept of the quantum state that (a) contradicts the basic axioms of quantum theory and (b) is internally inconsistent.     

Magic-angle sample spinning electron paramagnetic resonance--instrumentation, performance, and limitations

An electron paramagnetic resonance (EPR) setup for line narrowing experiments with fast sample spinning at variable angles between the rotation axis and the static magnetic field is described and applied in the magic-angle sample spinning (MAS) EPR experiment at X-band frequencies (9.5 GHz). Sample spinning speeds up to 17 kHz at temperatures down to 200 K can be achieved with rotors of 4-mm outer and 2.5-mm inner diameter without severe losses in microwave amplitude compared to standard pulse EPR probeheads. A phase cycle is introduced that provides pure absorption MAS EPR spectra and allows one to distinguish between positive and negative frequency offsets (pseudo-quadrature detection). Possible broadening mechanisms in MAS EPR spectra are discussed. It is demonstrated both by theory and by experiment that the MAS EPR experiment requires excitation bandwidths that are comparable to the total spectral width, since otherwise destructive interference between contributions of spins with similar resonance offsets suppresses the signal. Experimental observations on the E(1) center in gamma-irradiated silica glass and on the SO(-)(3) radical in gamma-irradiated sulfamic acid are reported.     

Theoretical Studies of Electron Paramagnetic Resonance Parameters for Cr4+ Ions in Ca2GeO4 Crystals

The electron paramagnetic resonance (EPR) parameters (zero-field splitting D and g factors g_||, g_⊥) of Cr⁴⁺ ions in Ca₂GeO₄ crystals have been calculated from the complete high-order perturbation formulas of EPR parameters for a 3d² ion in trigonal MX₄ clusters. In these formulas, in addition to the contributions to EPR parameters from the widely used crystal-field (CF) mechanism, the contributions from the charge-transfer (CT) mechanism (which are often neglected) are included. From the calculations, it is found that for the high valence state 3dⁿ ions in crystals, the reasonable explanation of EPR parameters (in particular, the g factors) should take both the CF and CT mechanisms into account.     

Aqueous flat cells perpendicular to the electric field for use in electron paramagnetic resonance spectroscopy

An analytic solution of the Maxwell equations for aqueous flat cells in rectangular TE(102) cavities has led to the prediction of significant (3-6 times) X-band EPR signal improvement over the standard flat cell for a new sample configuration consisting of many flat cells oriented perpendicular to the electric field nodal plane. Analytic full wave solutions in the presence of sample and wall losses have been obtained and numerically evaluated. Observation of the predicted fields led to a classification of three distinct types of sample loss mechanisms, which, in turn inspired sample designs that minimize each loss type. The resulting EPR signal enhancement is due to the presence and centering of a tangential electric field node within each individual sample region. Samples that saturate with the available RF magnetic field and those that do not are considered. Signal enhancement appears in both types. These observations, done for the TE(102) mode, carry over to the uniform field (UF) modes, a relatively new class of microwave cavities for use in EPR spectroscopy developed in this laboratory. Rectangular UF modes have an RF magnetic field magnitude that is uniform in a plane. Based on this analysis, a practical multiple flat-cell design is proposed.     

掺铜PTO晶体顺磁共振谱及局域结构的理论研究

基于晶体场理论,本文采用重叠模型和3d⁹电子组态在畸变四角晶场中的g因子和超精细结构常数A的三阶微扰计算公式以及钛酸铅PbTiO₃ (PTO): Cu²⁺晶体的局域结构与EPR谱之间的定量关系,合理解释了PTO: Cu²⁺晶体的EPR谱及局域晶体结构,所得结果与实验观测相符合. 