Xe~(53+)离子与Xe原子碰撞过程中的辐射电子俘获和辐射退激发光谱的理论研究

基于多组态Dirac-Fock方法和密度矩阵理论,系统地研究了在197 Me V/u的碰撞能量下,Xe~(53+)离子与Xe原子的辐射电子俘获过程(REC)以及电子被俘获到激发态后辐射退激发产生的特征谱线.计算了炮弹Xe~(53+)离子俘获电子到不同壳层np_(1/2,3/2)(n=2—5)的总截面与相应的REC光子能量和角分布,以及由激发组态1snp_(1/2,3/2)(n=2—5)J_f=1向基态1s~2Jd=0辐射退激发的跃迁能量、跃迁概率和特征光子的角分布和线性极化度.计算结果表明,辐射光子具有显著的角各向异性特征.此外,1snp_(3/2)J_f=1→1s~2J_d=0退激发特征光子也显示出很强的线性极化和角各向异性特征,而1snp_(1/2)J_f=1→1s~2J_d=0退激发特征光子的线性极化度趋于零并且角分布也趋于各向同性.     

Excitation energy and angular momentum dependence of nuclear level densities and spin cut-off factor in SPA and SPA + RPA approaches

We investigate the excitation energy (E^*) and angular momentum (J) dependence of nuclear level density and spin cut-off factor (σ) within microscopic approaches based on SPA and its extension SPA + RPA representation of the grand partition function for quadrupole-quadrupole interaction model Hamiltonian. For ¹¹⁰Sn, we find that excitation energy dependence of the total level density obtained within these approaches is significantly different. On the other hand, these approaches yield similar behaviour for J-dependence of the level density at fixed values of E^*. Values of σ_{SPA + RPA} at low E^* are found to be slightly smaller than σ_SPA but they tend to become almost the same at higher E^* (> 30 MeV). We also find that Bethe's formula for fixed-J level density based on the spin cut-off approximation can be used to compute (E^*, J) near the yrast line provided one uses an appropriate value of the spin cut-off factor.     

Study of activation parameters and NMR spin-lattice relaxation time in some substituted amines

The present communication reports the experimental values of NMR spin-lattice relaxation time (T₁) and dielectric relaxation time (τ) of piperidine, pyrrole, pyridine, diethylamine, triethylamine and pyrrolidine. The values of activation energy (ΔE_A) obtained using dielectric relaxation time, have been correlated with calculated values of ΔE_A obtained using Arrhenius equation of NMR relaxation time (T₁) for pyridine, diethylamine and pyrrole. Authors have also established a correlation between the experimental values of NMR spin-relaxation time (T₁) with its calculated values obtained using different equations of dielectric relaxation time (τ).     

A study of atomic iodine and molecular thallium iodide by X-ray photoelectron and auger electron spectroscopy

The I3d5/2 binding energy has been measured in atomic iodine, thallium iodide and cesium iodide by high temperature gas-phase photoelectron spectrscopy using Al K (1486.6 eV) X-rays. The iodine M₅N_4,5N_4,5 (¹G₄) Auger energies for TlI and CsI have also been measured and combined with binding energies to yield extra-atomic relaxation energies of 0.5 and O.3 eV, respectively, after corrections are applied to the Auger parameter. Charges were calculated using the simple potential model, which was also used to obtain an estimate of the atomic T14f binding energy. Two other estimates of the atomic T14f7/2 binding energy have also been calculated, both based on Dirac-Fock ΔSCF binding energies. The results of the three methods suggest a value of 125.3 ± 0.2 eV for T14f7/2.     

Influence of temperature and alloying elements on the threshold displacement energies in concentrated Ni–Fe–Cr alloys

Concentrated solid-solution alloys(CSAs) have demonstrated promising irradiation resistance depending on their compositions. Under irradiation, various defects can be produced. One of the most important parameters characterizing the defect production and the resulting defect number is the threshold displacement energies(E_d). In this work, we report the results of E_dvalues in a series of Ni–Fe–Cr concentrated solid solution alloys through molecular dynamics(MD)simulations. Based on several different empirical potentials, we show that the differences in the E_dvalues and its angular dependence are mainly due to the stiffness of the potential in the intermediate regime. The influences of different alloying elements and temperatures on E_dvalues in different CSAs are further evaluated by calculating the defect production probabilities. Our results suggest a limited influence of alloying elements and temperature on E_dvalues in concentrated alloys. Finally, we discuss the relationship between the primary damage and E_dvalues in different alloys. Overall, this work presents a thorough study on the E_dvalues in concentrated alloys, including the influence of empirical potentials,their angular dependence, temperature dependence, and effects on primary defect production.     

Characterization of silicon compounds using the Auger parameter in X-ray Photoelectron Spectroscopy (XPS)

The Auger parameter is demonstrated to be valid for determining the change in the extra-atomic relaxation energy and is applied to the characterization of silicon dielectric thin layers. The changes in extra-atomic relaxation energy on going from Si to SiN_1.3 and to SiO₂ derived from the Auger parameter are -1.1 and -2.0 eV, respectively. These values are in good agreement with those derived from the polarization energy by Mott et al. The relationship between the polarizability and the Auger parameter is linear. Using the Auger parameter in XPS is a powerful and excellent method to determine the dielectric constant of very thin (⪅100 Å) silicon insulators since the electron escape depth is very small (⪅20 Å).     

Electronic relaxation processes in the KLL′ auger spectra of the free magnesium atom,solid magnesium and MgO

The K-Auger spectrum of the free magnesium atom and the magnesium metal is calculated. The Friedel model is used to account for extra-atomic relaxation effects. Theoretical Auger electron energies are compared with the corresponding experimental values. In general the agreement between theory and experiment is good.The evolution of the extra-atomic relaxation energy in going from the metal to the oxide is presented.     

The Photoionization of Atomic Hydrogen in an Intense Circularly Polarized Laser Field

We calculate nonperturbatively the irfluence of a strong circularly polarized laser beam on the hydrogen atom energy levels by making use of the time-independent formalism proposed by one of us. The photoionization cross section of the hydrogen atom irradiated by this laser beam and the angular distribution of photoelectrons are also calculated. From the numerical results we clearly see the intensity dependence of the whole photoionization process,including the intensity dependence of the photoelectron energies.     

The Photoionization of Atomic Hydrogen in an Intense Circularly Polarized Laser Field

We calculate nonperturbatively the irfluence of a strong circularly polarized laser beam on the hydrogen atom energy levels by making use of the time-independent formalism proposed by one of us. The photoionization cross section of the hydrogen atom irradiated by this laser beam and the angular distribution of photoelectrons are also calculated. From the numerical results we clearly see the intensity dependence of the whole photoionization process,including the intensity dependence of the photoelectron energies.     

Molecular associations in binary mixtures of pyridine and chlorobenzene in benzene solution using microwave absorption data

The dielectric relaxation time (τ) of binary mixtures of different molar concentrations of pyridine (C₅H₅N) and chlorobenzene (C₆H₅Cl) in benzene solution at different temperatures (25, 30, 35 and 40 °C) has been calculated by using standard microwave techniques and Gopala Krishna's single frequency (9.875 GHz) concentration variation method. The energy parameters (ΔH_ε, ΔF_ε, and ΔS_ε) for the dielectric relaxation process of the binary mixture containing 0.5 mol fraction of pyridine have been calculated at the respective temperatures. Comparisons have been made with the corresponding energy parameters for the viscous flow (ΔH_η, ΔF_η, and ΔS_η). From the observations it is found that the dielectric relaxation process can be treated as the rate process. Based upon above studies, solute–solvent type of molecular associations arising from the interaction of chlorobenzene and benzene and pyridine and benzene molecules has been proposed. No solute–solute type of molecular association has been observed.     

耦合强度和磁场对极化子基态的影响

利用线性组合算符和幺正变换相结合的方法,推导出极化子基态与耦合强度和磁场强度的关系。数值计算表明:当磁场强度给定时,随着耦合常数α的增加,振动频率λ先减小后增大;基态能量E₀单调下降;自陷能E_0tr单调增大;Landau能E_0L先增大,达到最大值后又下降。当耦合强度给定时,随着磁场强度的增大,λ单调增大,且α愈小,λ增加愈快;基态能量E₀随磁场强度的增大而增大;自陷能E_0tr随着磁场强度的增大而略有增加;Landau能E_0L随着磁场强度的增大先增大,达到最大值后,又开始下降。     

Spectroscopy of He–Ne afterglow plasma

Implementation of promising control schemes for the intensity and position of X-ray-laser beams with a photon energy up to several tens of kiloelectronvolts requires knowledge of the angular dependence of cross sections for photoionization of noble gas atoms by hard photons. Estimates of quadrupole corrections to the cross section for photoionization of a Kr atom by X-ray photons with an energy of about 25 keV are reported in this paper. An analytic expression for the cross section of the process is parameterized in a compact form convenient for analyzing angular distributions with an arbitrary polarization of a photon beam.     

Calculation of the photoionization cross sections for the ions of the rubidium isoelectronic sequence by the Dirac-Fock method

The photoionization cross sections for the ground and some excited states of 11 ions of the rubidium isoelectronic sequence from Rb through Ag¹⁰⁺ are calculated by the relativistic Dirac-Fock self-consistent field method. The energy dependence of the photoionization cross sections and the changes in the threshold values along the isoelectronic sequence are considered. The influence of the exchange effect and the choice of gauge on the calculated values of photoionization cross sections is examined. For practical use, the calculated cross sections are approximated by an analytical expression. Along with the total photoionization cross sections, the asymmetry parameter in the angular distribution of photoelectrons and the degree of their polarization are also calculated.     

Investigation of cadmium-hydrogen complexes in silicon

Formation, stability and electric properties of (In-H) and (Cd-H) complexes in Si are studied by the perturbed angular correlation spectroscopy (PAC). The trapping of hydrogen at the acceptors results in three different defect specific electric field gradients (EFGs), which are studied as function of temperature, doping concentration and annealing time. Two of the three observed hydrogen-related EFGs are identified as different charge states of one (Cd-H) acceptor. Within the framework of a model, which takes into account the dynamics of charge fluctuations and Shockley, Read and Hall statistics, the energy level of this (Cd-H) acceptor at E = E_V + 60 meV is deduced. Furthermore, the dynamical behavior of the hydrogen atom within the (Cd-H) complexes is studied. From the relaxation of the PAC signal the hopping rate of the hydrogen atom is extracted. This rate is thermally activated with an activation energy of E = 0.20 eV.     

Kinetics of crystallization in amorphous Se73.2Te21.1Sb5.7 under isochronal conditions: Effect of heating rate on the activation energy

The kinetics of crystallization in a-Se_73.2Te_21.1Sb_5.7 were determined at different heating rates (2–99 K/min) using differential scanning calorimetric (DSC) technique. It is evident from this study that the effective activation energy associated with crystallization, E_c in a-Se_73.2Te_21.1Sb_5.7 is not constant but heating rate dependent. Attempt is made to explain this variation in terms of recent theoretical models based on the concept of variable effective activation energy. Using isoconversional method, the temperature dependence of E_c was determined. It is shown here that the apparent variation of E_c with the heating rate is a result of this temperature dependence. It is also shown that the JMA-based models (Kissinger model etc.) which assume constant effective activation energy show clear deviation from linearity giving at least two values of effective activation energy.     

Energy and rotation-dependent stereodynamics of H(~2S) + NH(a~1?) → H_2(X~1Σ_g~+) + N(~2D) reaction

Quasi-classical trajectory calculations are performed to study the stereodynamics of the H(~2S) + NH(a~1?) →H_2(X~1Σ_g~+) + N(~2D) reaction based on the first excited state NH_2(1~2A') potential energy surface reported by Li et al.[Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644] for the first time. We observe the changes of differential cross-sections at different collision energies and different initial reagent rotational excitations. The influence of collision energy on the k–k' distribution can be attributed to a purely impulsive effect. Initial reagent rotational excitation transforms the reaction mechanism from insertion to abstraction. The effect of initial reagent rotational excitations on k–k' distribution can be explained by the rotational excitation enlarging the rotational rate of reagent NH in the entrance channel to reduce the probability of collision between incidence H atom and H atom of target molecular. We also investigate the changes of vector correlations and find that the rotational angular momentum vector j' of the product H_2 is not only aligned, but also oriented along the y axis. The alignment parameter, the disposal of total angular momentum and the reaction mechanism are all analyzed carefully to explain the polarization behavior of the product rotational angular moment.     

Upper bound to the charge-transfer energy on a 2D Wigner lattice in high-Tc cuprates

Assuming that the energy of a 2D Wigner lattice, which has been frequently observed on the CuO₂ plane in layered high-T_c cuprates, is composed of Coulomb energy, kinetic energy, and charge-transfer energy which is necessary to transfer electrons or holes onto the CuO₂ plane (the magnitude of the energy is expected to be of the order of the work function of the compound constituting the plane from which the electrons are transferred, if the CuO₂ plane easily accepts the electrons or holes, as if the CuO₂ plane were crystal surface), we find in the mean-field approximation, that the total energy for a unit lattice, E₀, can be given by a function of the charge-transfer energy E_φ as E₀= (E_φ−E_φ⁰+O((E_φ−E_φ⁰)₂)(>0), where the value of E_φ⁰(1.5 in the ground state, for example) is independent of the lattice configuration. This relation implies that the upper bound to the charge-transfer energy is given by E_φ⁰. The smallness of E_φ⁰, compared with the work function of ordinary metals and alloys (with the work function around 4 eV), is necessary for the realization of the 2D Wigner lattice in many layered high-T_c cuprates.     

Al原子K壳层光电离的理论研究

基于多组态Dirac-Fock理论方法及其相应的GRASP2K和修改后的RATIP2012程序包,计算了极化光子入射Al原子K壳层光电离截面,并利用最新发展的RPI-E计算程序研究了K壳层光电子角分布,重点讨论了辐射场的非偶极项对光电离截面和光电子角分布的影响.结果表明,在入射光子5000 e V能量范围内,辐射场的非偶极效应对光电离总截面的影响可以忽略不计.随着入射光子能量的增加,辐射场的非偶极效应对光电子角分布的影响越来越大,入射光子能量在5000 eV,一级非偶极参数γ的数值达到1.5.     

Axial energy distributions of Li and F desorbed from LiF surfaces by fast ion impact

Initial axial kinetic energy (E_z) distributions of Li⁺ and F⁻ secondary ions desorbed from LiF surfaces, bombarded by low current (500 particles/s) N³⁺ beams in the 0.075–7.5 MeV primary ion energy (E_PI) range, were measured by using the time-of-flight technique. In this energy range, the electronic energy loss, S_e, increases from 25 to 160 eV/Å, while the nuclear stopping power, S_n, decreases from 8.0 to 0.25 eV/Å. The observed F⁻ initial axial kinetic energy distribution can be described by the linear collision cascade theory and no other contribution was found. The F⁻ total yield decreases proportionally to S_n. The Li⁺ distribution presents a remarkable deviation from the cascade prediction, indicating the existence of additional mechanisms related to the electronic energy-loss process. For the range of E_PI studied, these mechanisms produce a Li⁺ energy distribution with a Maxwell-Boltzman-like shape, which vanishes above E_z 10 eV and presents a maximum at E_z 1.2 eV. The Li⁺ yield is nonlinear with the electronic energy loss, S_e. A simple desorption model, based on the spatial distribution of the energy deposited by the projectile and on the effective energy-loss concept, is presented. This spatial distribution of the deposited energy is due to secondary electron cascades and is connected with a ESD-like mechanism on the surface.     

Photoionization of CF4 in the VUV region

We present calculated results of photoionization cross sections and photoelectron angular distributions for ionization out of the five outermost valence orbitals of CF₄ for photon energies ranging from near threshold to 55 eV. The Schwinger variational iterative method, using an exact static-exchange plus a model correlation–polarization potential, is applied to obtain the continuum photoelectron orbitals. The quantitative agreement between our calculated results and the experimental data is fair. Moreover, our study is capable of identifying most structures seen in experimental results for both cross sections and asymmetry parameters.