β-榄香烯振动光谱的量子化学从头计算

利用G98及GAMESS从头计算程序的RHF／6－31方法,对β－榄香烯的全部振动基频作了计算,并与实测红外光谱做了对比,归属了它们的振动模式,讨论了它们的特征基频,并对理论计算的振动频率进行了标度校正。     

Recent advances in theoretical models of respiratory mechanics

As an important branch of biomedical engineering, respiratory mechanics helps to understand the physiology of the respiratory system and provides fundamental data for developing such clinical technologies as ventilators. To solve different clinical problems, researchers have developed numerous models at various scales that describe biological and mechanical properties of the respiratory system. During the past decade, benefiting from the continuous accumulation of clinical data and the dramatic progress of biomedical technologies (e.g. biomedical imaging), the theoretical modeling of respiratory mechanics has made remarkable progress regarding the macroscopic properties of the respiratory process, complexities of the respiratory system, gas exchange within the lungs, and the coupling interaction between lung and heart. The present paper reviews the advances in the above fields and proposes potential future projects.     

原子模型势理论中径向微分算符矩阵元的计算

本文推广［７，８］的工作，导出了多电子原子模型势理论中含径向微分算符的矩阵元通式，可直接用于以“速度”及“加速度”形式跃迁振子强度计算。     

氖等电子序列2p^5nl（l=s,d）系列的高激发态结构

本文用本征通道量子亏损理论方法（ＥＱＤＴ方法）计算了氖等电子序列２ｐ＾５ｎｌ（ｌ＝ｓ，ｄ）系列的高激发态结构。得到基本结构参量（ＥＱＤＴ参量）随净电荷数Ｚｃ增大的变化规律，并从静电相互作用下自旋－轨道相互作用之间的竞争角度给出确切的物理解释。以ＮｅＩ为实例，给出其高激发态结构的具体数值结果。     

LP-MOCVD生长InGaAs/InP应变量子阱的研究

本文研究了LP-MOCVD对不同x值的In_1-xGa_xAs/InP生长条件,并且生长了压缩应变为0.5%三个不同阱宽的InGaAs/InP量子阱结构,利用77KPL光谱分析了能级同阱宽的关系,实现最窄阱宽为4.4nm,最小全半高峰宽为17.0mev.     

核压力容器防止辐照脆化的安全评定

本文结合我国核动力反应堆的实例,首先介绍了设计规范中采用的断裂分析图的评定方法,然后着重讨论一种新的断裂力学的评定方法。结合对容器材料断裂韧性的实验测定,给出了计算结果,绘制了全寿期的安全运行工况图,并对两种方法的结果作了比较讨论。     

Quantum chaos and fractals with atoms in cavities

We study the coupled translational, electronic, and field dynamics of the combined system “a two-level atom + a single-mode quantized field + a standing-wave ideal cavity”. In the semiclassical approximation with a point-like atom, interacting with the classical field, the dynamics is described by the Heisenberg equations for the atomic and field expectation values which are known to produce semiclassical chaos under appropriate conditions. We derive Hamilton–Schrödinger equations for probability amplitudes and averaged position and momentum of a point-like atom interacting with the quantized field in a standing-wave cavity. They constitute, in general, an infinite-dimensional set of equations with an infinite number of integrals of motion which may be reduced to a dynamical system with four degrees of freedom if the quantized field is supposed to be initially prepared in a Fock state. This system is found to produce semiquantum chaos with positive values of the maximal Lyapunov exponent. At exact resonance, the semiquantum dynamics is regular. At large values of detuning |δ|1, the Rabi atomic oscillations are usually shallow, and the dynamics is found to be almost regular. The Doppler–Rabi resonance, deep Rabi oscillations that may occur at any large value of |δ| to be equal to |αp₀|, is found numerically and described analytically (with α to be the normalized recoil frequency and p₀ the initial atomic momentum). Two gedanken experiments are proposed to detect manifestations of semiquantum chaos in real experiments. It is shown that in the chaotic regime values of the population inversion z_out, measured with atoms after transversing a cavity, are so sensitive to small changes in the initial inversion z_in that the probability of detecting any value of z_out in the admissible interval [−1,1] becomes almost unity in a short time. Chaotic wandering of a two-level atom in a quantized Fock field is shown to be fractal. Fractal-like structures, typical with chaotic scattering, are numerically found in the dependence of the time of exit of atoms from the cavity on their initial momenta.     

A functional equation arising from multiplication of quantum integers

For the quantum integer [n]_q=1+q+q²+?+qⁿ⁻¹ there is a natural polynomial multiplication such that [m]_q⊗_q[n]_q=[mn]_q. This multiplication leads to the functional equation f_m(q)f_n(q^m)=f_mn(q), defined on a given sequence of polynomials. This paper contains various results concerning the construction and classification of polynomial sequences that satisfy the functional equation, as well open problems that arise from the functional equation.     

Quantum Euler-Poisson System: Local Existence of Solutions

The one-dimensional transient quantum Euler-Poisson system for semiconductors is studied in a bounded interval. The quantum correction can be interpreted as a dispersive regularization of the classical hydrodynamic equations and mechanical effects. The existence and uniqueness of local-in-time solutions are proved with lower regularity and without the restriction on the smallness of velocity, where the pressure-density is general (can be non-convex or non-monotone).     

求解平片裂纹问题的有限部积分与边界元法

本文利用位移的Somigliana公式和有限部积分的概念,导出了求解三维弹性力学中的任意形状平片裂纹问题的超奇异积分方程组,进而联合使用有限部积分法与边界元法对所得方程建立了数值法.为验证本文的方法,计算了若干数值例子的裂纹面的位移间断及裂纹前沿的应力强度因子,它们与理论值相比符合很好.