自由基CH(X2Π,a4Σ-)的光谱数据从头算研究

用分子轨道从头算方法,对CH自由基的基态(X2Π)和低激发态(a4Σ-)的光谱数据进行了计算.计算结果表明,在基态CH(X2Π)时,在QCISD(T)/6-311G (3df,3pd)水平上,计算所得的键长R=0.1120981nm,偶极矩μ＝1.5891 Debye,ν＝2845.43cm-1均与实验值相吻合,在B3PW91/6-311G (3df,3pd)理论水平上,计算的基态能量为-38.496143 Hartree,误差仅为0.22%;对低激发态CH(a4Σ-),使用含时的密度泛函方法(TDDFT)和大基组6-311 G(3df,3pd)计算所得的R=0.1094nm,垂直跃迁能量为0.926eV,均与实验结果有较好的吻合.     

恒虚警率采样粒子滤波技术及其应用研究

粒子滤波是一种基于蒙特卡洛思想的非线性、非高斯滤波器,其一般采用重要性采样进行粒子采样。但重要性采样容易出现粒子退化现象。解决粒子样本退化问题一般采用重采样。重采样虽然解决了样本的退化问题,同时又引入了采样贫瘠问题。本文根据海洋混响的统计特性和混响中目标的恒虚警率检测原理,提出了恒虚警率采样粒子滤波技术,恒虚警率采样粒子滤波技术使采样粒子尽可能集中在目标附近,有效地描述目标后验概率,降低了粒子数,减小了计算量。本文将此技术应用到海洋混响中的声纳目标跟踪中,既解决了传统卡尔曼滤波在声纳目标跟踪中的非线性、非高斯问题,又解决了粒子滤波的粒子退化及采样贫瘠问题。文中对高分辨率声纳目标数据进行了滤波跟踪,结果验证了本文方法的有效性。     

Phase diagram of the extended hubbard model with pair hopping interaction

A one-dimensional model of interacting electrons with on-site U, nearest-neighbor V, and pair-hopping interaction W is studied at half-filling using the continuum limit field theory approach. The ground state phase diagram is obtained for a wide range of coupling constants. In addition to the insulating spin-density wave (SDW) and charge-density wave (CDW) phases for large U and V, respectively, we identify a bond-charge-density-wave (BCDW) phase W < 0, | U - 2V| < | 2W| and a bond-spin-density-wave (BSDW) for W > 0, | U - 2V| < W. The possibility of bond-located ordering results from the site-off-diagonal nature of the pair-hopping term and is a special feature of the half-filled band case. The BCDW phase corresponding to an enhanced Peierls instability in the system. The BdSDW is an unconventional insulating magnetic phase, characterized by a gapless spin excitation spectrum and a staggered magnetization located on bonds between sites. The general ground state phase diagram including insulating, metallic, and superconducting phases is discussed. A transition to the η-superconducting phase at | U - 2V| ≪ 2t?W is briefly discussed. Received 20 February 2002 / Received in final form 11 April 2002 Published online 19 July 2002     

Ground-state properties of LiV2O4 and Li1-xZnx(V1-yTiy)2O4

We present susceptibility, microwave resistivity, NMR and heat-capacity results for Li_1-xZn_x(V_1-yTi_y)₂O₄ with 0 ? x ? 0.3 and 0 ? y ? 0.3. For all doping levels the susceptibility curves can be fitted with a Curie-Weiss law. The paramagnetic Curie-Weiss temperatures remain negative with an average value close to that of the pure compound Θ≈ - 36 K. Spin-glass anomalies are observed in the susceptibility, heat-capacity and NMR measurements for both type of dopants. From the temperature dependence of the spin-lattice relaxation rate we found critical-dynamic behavior in the Zn doped compounds at the freezing temperatures. For the Ti-doped samples two successive freezing transitions into disordered low-temperature states can be detected. The temperature dependence of the heat capacity for Zn-doped compounds does not resemble that of canonical spin glasses and only a small fraction of the total vanadium entropy is frozen at the spin-glass transitions. For pure LiV₂O₄ the spin-glass transition is completely suppressed. The temperature dependence of the heat capacity for LiV₂O₄ can be described using a nuclear Schottky contribution and the non-Fermi liquid model, appropriate for a system close to a spin-glass quantum critical point. Finally an ( x / y , T )-phase diagram for the low-doping regime is presented. Received 16 March 2001 and Received in final form 30 October 2001     

基于C语言的等效电子耦合原子态的编程计算

详述了用turboc2.0编程计算等效电子LS耦合原子态的方法,并给出了计算nf5电子组态的LS耦合原子态的具体程序.     

Structure, oxygen stoichiometry and electrical conductivity in the system Sr-Ce-Co-O

Mixed oxides in the system S-Ce-Co-O were prepared by solid state reaction and by freeze-drying of precursor compounds followed by thermal treatment. Two types of perovskite oxides exist in the system: Solid solutions of the type Sr_{1 − y}Ce_yCoO_{3 − x} and mixed oxides of the type (1 − y)SrCeO₃ − ySrCoO_{3 − x}. Microstructures and phase compositions were determined by electron microscopy and X-ray diffraction. SrCoO_{3 − x} forms a solid solution of ceria on the A-site in the strontium cobaltite lattice up to 0.15 mol Ce. This solid solution corresponds to the high-temperature structure of pure SrCoO_{3 − x} and is characterized by high oxygen exchange and electrical conductivity. The oxygen deficiency x was measured by solid electrolyte coulometry. The oxygen deficiency of solid solutions Sr_{1 − y}Ce_yCoO_{3 − x} increases with temperature and decreases with pO₂ in the ambient atmosphere and with increasing Ce dopant concentration. The pO₂-T-x diagram of the solid solution was determined. The T, pO₂ and dopant concentration dependencies of electrical conductivity were measured by a four-point d.c. technique. By Ce doping strontium cobaltite becomes a stabilized high-conductive material (maximum conductivity: 500 S cm⁻¹ at 400 °C, E_a = 0.025 eV, p-type). Above this temperature the T-coefficient of the conductivity changes from positive (semiconducting) to negative values.     

Nature of the Peierls- to Mott-insulator transition in 1D

In order to clarify the physics of the crossover from a Peierls band insulator to a correlated Mott-Hubbard insulator, we analyze ground-state and spectral properties of the one-dimensional half-filled Holstein-Hubbard model using quasi-exact numerical techniques. In the adiabatic limit the transition is connected to the band to Mott insulator transition of the ionic Hubbard model. Depending on the strengths of the electron-phonon coupling and the Hubbard interaction the transition is either first order or evolves continuously across a narrow intermediate phase with finite spin, charge, and optical excitation gaps. Received 7 July 2002 / Received in final form 21 October 2002 Published online 27 January 2003 RID="a" ID="a"e-mail: holger.fehske@physik.uni-greifswald.de     

Effects of Si-doped GaAs layer on optical properties of InAs quantum dots

We have investigated the optical properties of InAs self-assembled quantum dots (SAQDs) with the Si-doped GaAs barrier layer. Two types of samples are fabricated according to the position of the Si-doped GaAs layer. For type A samples the Si-doped GaAs layer is grown below the QDs, whereas for type B samples the Si-doped GaAs layer is grown above the QDs. For both types of samples the excited-state emissions caused by state filling are observed in photoluminescence (PL) spectra at high excitation power densities. The bandgap renormalization of QDs can be found from the shift of the PL peak energy. Particularly, for type A samples the Si atoms act as nucleation centers during the growth of InAs QDs on the Si-doped GaAs layer and affect the density and the size of the QDs. The Si-doped GaAs layer in type A samples has more effects on the properties of QDs, such as state filling and bandgap renormalization than those of type B samples.     

Phase diagrams in mixed spin-3/2 and spin-2 Ising system with two alternative layers within the effective-field theory

The phase diagrams in the mixed spin-3/2 and spin-2 Ising system with two alternative layers on a honeycomb lattice are investigated and discussed by the use of the effective-field theory with correlations. The interaction of the nearest-neighbour spins of each layer is taken to be positive (ferromagnetic interaction) and the interaction of the adjacent spins of the nearest-neighbour layers is considered to be either positive or negative (ferromagnetic or anti-ferromagnetic interaction). The temperature dependence of the layer magnetizations of the system is examined to characterize the nature (continuous or discontinuous) of the phase transitions and obtain the phase transition temperatures. The system exhibits both second-and first-order phase transitions besides triple point (T P ), critical end point (E), multicritical point (A), isolated critical point (C) and reentrant behaviour depending on the interaction parameters. We have also studied the temperature dependence of the total magnetization to find the compensation points, as well as to determine the type of behaviour, and N-type behaviour in N′eel classification nomenclature existing in the system. The phase diagrams are constructed in eight different planes and it is found that the system also presents the compensation phenomena depending on the sign of the bilinear exchange interactions.     

氦原子及类氦离子基态能量的经验公式

通过对氦原子和类氦离子电离能数据的分析 ,找到了一个能够快速计算类氦体系基态能量的经验公式 ,验算了一些类氦离子 (Z=2— 1 5 )的基态能量 ,与实验测量值符合得很好。除了 Li 和 Be 的基态能量的相对偏差为 0 .4 46 %外 ,其他的都低于 0 .4 %。