Time-dependent Calculations for Two-proton Decay Width with Schematic Density-dependent Contact Pairing Interaction

We calculate the two-proton decay width of the 6Be nucleus employing the schematic densitydependent contact potential for the proton-proton pairing interaction. The decay width is calculated with a time-dependent method, in which the two-proton emission is described as a time-evolution of a threebody meta-stable state. Model-dependence of the two-proton decay width has been shown by comparing the results obtained with the two different pairing models, schematic density-dependent contact and Minnesota interactions, which have zero and finite ranges, respectively.     

The Physical and Electronic Structure of M<Subscript>2</Subscript> Quadruply Bonded Complexes: A Density Functional Theory Study

The electronic structures and the physical properties (vertical excitation energies, vibrational stretching frequencies, and bond lengths) of a variety of M–M quadruply bonded (M = Mo, W) complexes are investigated using density functional theory (DFT). By utilizing a variety of pure and hybrid exchange-correlation (XC) functionals and a number basis sets, we are able to recommend a theoretical methodology for most efficiently probing the electronic structures of homoleptic M₂(O₂CR)₄ and bridged M₂(O₂C-X-CO₂)M₂ (R = organic group, typically H; X = conjugated organic group) complexes.

双曲方程外问题的完全无反射人工边界条件

研究了数值求解双曲方程外问题的人工边界方法.在圆形的人工边界上,得到了三类等价的完全无反射的人工边界条件.给出的数值例子验证了方法的有效性.     

Stability on finite time interval and time-dependent bifurcation analysis of Duffing's equations

The concept of stability on finite time interval is proposed and some stability theorems are established. The delayed bifurcation transition of Dufflng's equations with a time-dependent parameter is analyzed. Function is used to predict the bifurcation transition value. The sensitivity of the solutions to initial values and parameters is also studied.     

岩石裂纹演化及其力学特性的研究进展

综述评介了岩石裂纹（缺陷）演化及其力学特性研究的近期进展．其内容包括：微细观裂纹演化及其力学特性,时间相关性,裂纹扩展与岩石破坏,并结合某些工程问题进行了讨论．     

Solution for One-Dimensional Quantum Oscillator with Time-Dependent Frequency and Mass

Based on the generalized linear quantum transformation theory, we present a normal ordering evolution operator for onedimensional quant urn oscillator with time-dependent frequency and mass, then give the exact expression of the evolution matrix elements, wave function and expectation value of arbitrary observable.     

含时调制的Jaynes-Cummings模型的Pancharatnam相位

基于含时调制的Jaynes-Cummings模型的SU(2)群结构,求得它的Pancharatnam相位,并分析 了该模型从绝热开启直到关闭原子与场的相互作用的整个过程的相位变化.讨论了该模型在 半经典近似条件下的情况. 关键词： 含时调制的Jaynes-Cummings模型 Pancharatnam相位 SU(2)群     

Chemistry of Spontaneous Alkylation of Methimazole with 1,2-Dichloroethane

Spontaneous S-alkylation of methimazole (1) with 1,2-dichloroethane (DCE) into 1,2-bis[(1-methyl-1H-imidazole-2-yl)thio]ethane (2), that we have described recently, opened the question about its formation pathway(s). Results of the synthetic, NMR spectroscopic, crystallographic and computational studies suggest that, under given conditions, 2 is obtained by direct attack of 1 on the chloroethyl derivative 2-[(chloroethyl)thio]-1-methyl-1H-imidazole (3), rather than through the isolated stable thiiranium ion isomer, i.e., 7-methyl-2H, 3H, 7H-imidazo[2,1-b]thiazol-4-ium chloride (4a, orthorhombic, space group Pnma), or in analogy with similar reactions, through postulated, but unproven intermediate thiiranium ion 5. Furthermore, in the reaction with 1, 4a prefers isomerization to the N-chloroethyl derivative, 1-chloroethyl-2,3-dihydro-3-methyl-1H-imidazole-2-thione (7), rather than alkylation to 2, while 7 further reacts with 1 to form 3-methyl-1-[(1-methyl-imidazole-2-yl)thioethyl]-1H-imidazole-2-thione (8, monoclinic, space group P 2₁/c). Additionally, during the isomerization of 3, the postulated intermediate thiiranium ion 5 was not detected by chromatographic and spectroscopic methods, nor by trapping with AgBF₄. However, trapping resulted in the formation of the silver complex of compound 3, i.e., bis-{2-[(chloroethyl)thio]-1-methyl-1H-imidazole}-silver(I)tetrafluoroborate (6_, monoclinic, space group P 2₁/c), which cyclized upon heating at 80 °C to 7-methyl-2H, 3H, 7H-imidazo[2,1-b]thiazol-4-ium tetrafluoroborate (4b, monoclinic, space group P 2₁/c). Finally, we observed thermal isomerization of both 2 and 2,3-dihydro-3-methyl-1-[(1-methyl-1H-imidazole-2-yl)thioethyl]-1H-imidazole-2-thione (8), into 1,2-bis(2,3-dihydro-3-methyl-1H-imidazole-2-thione-1-yl)ethane (9), which confirmed their structures.     

Predicting the wind noise from the pantograph cover of a train

Finite element and boundary element calculations are combined to predict the flow noise radiated from a 1/10th-scale model of an aerodynamic cover used around the pantograph on a train at 250 km h⁻¹. The solutions of the unsteady air flow over the cover and the resulting sound propagation are divided into two parts in order to keep the problem tractable. First the unsteady fluid flow is solved using large-eddy simulation (LES). The pressure histories on the cover are then used to predict the radiated sound, using a boundary element method to solve the Helmholtz equation. The result thus leans heavily on assumptions about the coupling of the two solutions, the propagation of sound in a disturbed medium and the efficacy of LES. The predicted sound pressure levels are compared with experimental measurements made in an anechoic wind tunnel. © 1997 John Wiley & Sons, Ltd.     

Optical Spectra of Oligofurans: A Theoretical Approach to the Transition Energies,Reorganization Energies,and the Vibronic Activity

There is experimental evidence of high vibronic activity that accompanies the allowed transition between the ground state and the lowest electronic singlet excited state of oligofurans that contain two, three, and four furan rings. The absorption and emission spectra of the three lowest oligofurans measured at liquid nitrogen temperature show distinct fine structures that are reproduced using the projection-based model of vibronic coupling (with Dushinsky rotation included) parameterized utilizing either Density Functional Theory (DFT, with several different exchange-correlation functionals) or ab initio (CC2) quantum chemistry calculations. Using as a reference the experimental data concerning the electronic absorption and fluorescence for the eight lowest oligofurans, we first analyzed the performance of the exchange-correlation functionals for the electronic transition energies and the reorganization energies. Subsequently, we used the best functionals alongside with the CC2 method to explore how the reorganization energies are distributed among the totally symmetric vibrations, identify the normal modes that dominate in the fine structures present in the absorption and emission bands, and trace their evolution with the increasing number of rings in the oligofuran series. Confrontation of the simulated spectra with the experiment allows for the verification of the performance of the selected DFT functionals and the CC2 method.