利用Gupta势结合遗传算法研究ConCu55－n(n=0—55)混合团簇的结构演化及基态能量

采用半经验的Gupta多体势结合遗传算法对Co_nCu_55－n(n=0—55)混合团簇的基态结构和能量进行了研究,发现这些混合团簇的基态结构是在Co₅₅,Cu₅₅单质团簇(Mackay二十面体)的基础之上发生的畸变;从n=0(Cu₅₅)开始,Co原子从中心到表面,从棱到顶点依次、连续替换Cu原子;基态结构与键能较大键的数目及其平均键长有关;Co₁₃Cu₄₂具有最稳定的结构,13个Co原子全部位于团簇内部形成Mackay二十面体对整个团簇的稳定性有显著影响. 关键词： 团簇 结构和能量 Gupta势 遗传算法     

核物质状态方程中动量相关作用可能的探针

研究了动量相关作用对于中子-质子比动能谱rb(Ek)的效应,发现rb(Ek)灵敏的依赖于动量相关作用而弱的依赖于介质中核子-核子碰撞截面和对称势.因此rb(Ek)是提取重离子碰撞中动量相关作用信息的可能探针.同时,对于丰中子弹核和相同质量稳定弹核在相同入射道条件下,丰中子碰撞系统明显加强了动量相关作用对rb(Ek)的效应.故两个碰撞系统rb(Ek)结果的比较为在重离子碰撞中提取动量相关作用的知识提供了另一个重要的判据。     

含有格点势的一维Fibonacci链热传导性质的研究

用传输矩阵的方法,研究了格点势(on-site势)对一维Fibonacci链的热传导性质(透射系数、Lyapunov指数及热导率κ)的影响.研究结果表明:当固定原子质量比和力作用常数比时,随着格点势的增大,低频区域的透射系数减小,对应的Lyapunov指数增大,透射谱向高频方向移动.同时,格点势越大,同样大小的体系对应的κ越小,当格点势足够大时,κ会趋近零.在热导率κ对振动频率ω²作图中,κ呈现台阶式缓慢上升的趋势,且在高频     

Solutions of Dirac Equation for Makarov Potential with Pseudospin Symmetry

The pseudospin symmetry in the Makarov potential is investigated systematically by solving the Dirac equation. The analytical solution for the Makarov potential with pseudospin symmetry is obtained by Nikiforov-Uvarov （N-U） method. The eigenfunctions and eigenenergies are presented with equal mixture of vector and scalar potentials in opposite signs, for which is exact.     

Energy dependence of electron mobility in metallic nanowires

We study the electron drift mobility in a metallic nanowire (at low temperature) as a function of both electron energy and electrochemical potential from considerations relative to energy-dependent conductance and carrier spatial density. In fact, a mathematical expression for the electron mobility, when electronic energy equals Fermi energy (resonant states), valid for negative values of the electrochemical potential is derived.     

Stochastic resonance in an ion channel following the non-Arrhenius gating rate

Stochastic resonance (SR) is a novel cooperative phenomenon occurring in nonlinear systems due to coupling of an ambient noise and an external signal. Biological systems may use SR mechanism to detect the signal efficiently from an external environment. A number of studies have addressed the SR in artificial ion channels considering external voltages as noises. More important than these external noises is the internal, thermal noise which changes the channel conformations essential for biological functions. In this work, we consider that the channel gating rates follow a non-Arrhenius temperature dependence derived from experimental data of a real biological channel. Using the Monte-Carlo simulations, we find that in this channel SR occurs near a physiological temperature in a very distinctive manner compared with that for the Arrhenius gating model.     

He-BH碰撞体系微分截面的理论计算

用公认精确的密耦近似方法计算了入射能量从25至150 meV时,He原子与基态BH分子碰撞的弹性微分截面、非弹性微分截面和总微分截面,进一步讨论了微分截面的变化趋势及特征.计算结果表明：He-BH碰撞体系的总微分截面具有原子与双原子分子散射的一般规律和特征;随着入射能量的增加,低转动激发态-态微分截面在大角区的散射振荡现象会更加明显. 关键词： He-BH复合物 相互作用势 密耦近似 微分截面     

O2分子激发态a1Δg和b1Σ+g态的分析势能函数

以aug-cc-pVQZ,cc-pV5Z,6-311++g（d,p）和6-311++g（3df,3pd）等为基函数,采用多组态相互作用（MRCI）方法对O₂分子最低的两个激发态¹Δ_g和¹Σ⁺_g的平衡结构、谐振频率和势能曲线进行了计算.并选用Murrell-Sorbie势能函数对曲线进行拟合,利用拟合的参数值计算出了力常数和光谱数据.结果表明计算值与实验值符合较好. 关键词： MRCI 势能函数 力常数 光谱数据     

关于克劳修斯方法对可逆和不可逆过程(循环)的处理

介绍了克劳修斯方法对可逆和不可逆过程(循环)的处理,提出了处理不可逆过程的方法,论证了处理方法与克劳修斯方程的一致性,论述了克劳修斯方法的实质和意义;简单介绍了熵的另一个导出方法,比较了两种方法对绝热过程的处理,指出克劳修斯方法存在一个假设条件.