Potential energy surfaces and fission fragment mass yields of even-even superheavy nuclei

Potential energy surfaces and fission barriers of superheavy nuclei are analyzed in a macroscopic-microscopic model. The Lublin-Strasbourg Drop (LSD) model is used to obtain the macroscopic part of the energy, whereas the shell and pairing energy corrections are evaluated using the Yukawa-folded potential; a standard flooding technique is utilized to determine barrier heights. A Fourier shape parametrization containing only three deformation parameters is shown to effectively reproduce the nuclear shapes of nuclei approaching fission. In addition, a non-axial degree of freedom is taken into account to better describe the structure of nuclei around the ground state and in the saddle region. In addition to the symmetric fission valley, a new highly asymmetric fission mode is predicted in most superheavy nuclei. The fission fragment mass distributions of the considered nuclei are obtained by solving 3D Langevin equations.     

Isospin effects of the Skyrme potential and the momentum dependent interaction at intermediate energy heavy ion collisions

We improve the isospin dependent quantum molecular dynamical model by including isospin effects in the Skyrme potential and the momentum dependent interaction to obtain an isospin dependent Skyrme potential and an isospin dependent momentum interaction. We investigate the isospin effects of Skyrme potential and momentum dependent interaction on the isospin fractionation ratio and the dynamical mechanism in intermediate energy heavy ion collisions. It is found that the isospin dependent Skyrme potential and the isospin dependent momentum interaction produce some important isospin effects in the isospin fractionation ratio.     

Isospin effects of the Skyrme potential and the momentum dependent interaction at intermediate energy heavy ion collisions

We improve the isospin dependent quantum molecular dynamical model by including isospin effects in the Skyrme potential and the momentum dependent interaction to obtain an isospin dependent Skyrme potential and an isospin dependent momentum interaction. We investigate the isospin effects of Skyrme potential and momentum dependent interaction on the isospin fractionation ratio and the dynamical mechanism in intermediate energy heavy ion collisions. It is found that the isospin dependent Skyrme potential and the isospin dependent momentum interaction produce some important isospin effects in the isospin fractionation ratio.     

Mg-CO体系的相互作用势和光谱预测

采用单双迭代包括非迭代三重激发微扰处理的耦合簇CCSD (T)理论和大的基组, 计算了Mg-CO体系的相互作用势, 首次得到了该体系解析表达的势能面,发现势能面呈现较弱的各向异性, 全域极小势阱深-72.21 cm^-1, 位于R_e=8.98a₀和θ=119.09°. 利用该势能面, 计算了体系的束缚态能级, 理论上对光谱常数和微波谱作出了预测. 关键词： Mg-CO体系 势能面 光谱     

GeHn±(n=0,1,2)的势能函数和光谱常数研究

用密度泛函B3lyp/6-311++g(d,p)方法对 分子离子进行理论研究。结果表明：GeH,GeH+,GeH-1均能稳定存在,GeH+2和GeH-2有亚稳定态存在,其基态电子态分别是: 2Π(GeH),1Σ(GeH+),3Σ(GeH-),2Σ(GeH+2)和2Π(GeH-2),GeH+2和GeH-2的势能函数呈明显的‘火山态’型,导出了相应的分子离子的解析势能函数、光谱数据和力常数,比较了四参数、八参数Murrell-Sorbie势和Zhu-Wang势对不稳定分子势能函数的拟合情况,指出了用八参数Murrell-Sorbie势对‘火山态’型势能函数的拟合也是合适的;同时讨论了电荷对势能函数和能级的影响。     

过渡金属离子Pt+和甲烷气相反应的势能面研究

采用密度泛函理论（DFT）中的B3LYP方法研究了二重态和四重态Pt+与甲烷反应的机理。通过几何构型优化和频率计算,分别获得三个过渡态,并利用内禀反应坐标（IRC）计算进行了验证。在更高的基组水平上计算了单点能,并详细讨论了二重态和四重态的势能面。结果表明在二重态势能面上的反应具有比较低的能垒,是一个放热反应,所以该反应更易于在二重态上进行。氧化加成生成中间体HPt(CH3)+的步骤需要克服一个小小的能垒。     

HNO分子基态的结构与解析势能函数研究

应用群论及原子分子反应静力学的方法, 导出了HNO分子基态电子态和合理的离解极限.利用优选出的密度泛函理论B3LYP方法结合6-311G **优化计算了HNO分子基态的平衡结构和谐振频率.计算结果表明基态HNO分子稳定态为C_S构型,电子组态为X¹A',平衡核间距分别为R_H-N=0.1065 nm,R_N-O=0.1200 nm,键角∠H-N-O=108.60°,离解能D_e=15.379 eV.基态简正振动频率分别为:弯曲振动频率ν₁=1575.6351 cm^-1,对称伸缩振动频率ν₂=1673.2890 cm^-1,反对称伸缩振动频率ν₃=2837.7856 cm^-1.在此基础上,应用多体项展式理论导出了基态HNO分子的全空间解析势能函数,该势能函数等值势能图准确再现了HNO分子平衡结构和离解能. 关键词： 势能函数 光谱常数 密度泛函方法     

Universality principle and the development of classical density functional theory

The universality principle of the free energy density functional and the ‘test particle' trick by Percus are combined to construct the approximate free energy density functional or its functional derivative. Information about the bulk fluid radial distribution function is integrated into the density functional approximation directly for the first time in the present methodology. The physical foundation of the present methodology also applies to the quantum density functional theory.     

用李代数方法构造四原子分子的势能面

把李代数方法得到的四原子分子的代数Hamiltonian，利用相干态经典化之后并找到一个新的变换，将分子的键角引入，而得到四原子分子的势能面.由该势能面计算得到的解离能与力常数与其他方法给出的一致.     

NiTi合金势能面的第一性原理研究

采用模守恒赝势(Lin方案)和平面波超软赝势对两种NiTi异构体超晶胞势能面进行了理论研究，结果表明：由于在绝对零度下B19′相总能量低于B2相总能量，B19′相更为稳定.对于B2相，合金化元素Au和Fe在Ni原子位处于势能面平衡点而Ni(Ni位)及位于Ti原子位的Ti，Zr 和Al并非处于平衡位置.在B19′相，Ni，Au，Fe，Ti，Zr，Al均处于势能面平衡点.NiTi合金的马氏体相变应该主要是来自Ni、Ti原子位于势能面非平衡位置所致. 关键词： 密度泛函 势能面 NiTi 合金     

The Analytical Parametrization of Fusion Barrier by Using the Skyrme Energy-Density Function Model

Using the skyrme energy density formalism, a pocket formula is introduced for barrier heights and positions of 95 fusion reactions (48 ≤ Z_PZ_T ≤ 1520) with respect to the charge and mass numbers of the interacting nuclei. It is shown that the parameterized values of RB and VB are able to reproduce the corresponding experimental data with good accuracy. Moreover, the absolute errors of our formulas are less than those obtained using the analytical parametrization forms of the fusion barrier based on the proximity versions. The ability of the parameterized forms of the barrier heights and its positions to reproduce the experimental data of the fusion cross section have been analyzed using the Wong model.     

Microscopic study of higher-order deformation effects on the ground states of superheavy nuclei around 270Hs

We investigate the effects of higher-order deformations \begin{document}$\beta_\lambda$\end{document} (\begin{document}$\lambda=4,6,8,$\end{document} and 10) on the ground state properties of superheavy nuclei (SHN) near the doubly magic deformed nucleus \begin{document}$^{270}{\rm{Hs}}$\end{document} using the multidimensionally-constrained relativistic mean-field (MDC-RMF) model with five effective interactions: PC-PK1, PK1, NL3^*, DD-ME2, and PKDD. The doubly magic properties of \begin{document}$^{270}{\rm{Hs}}$\end{document} include large energy gaps at \begin{document}$N=162$\end{document} and \begin{document}$Z=108$\end{document} in the single-particle spectra. By investigating the binding energies and single-particle levels of \begin{document}$^{270}{\rm{Hs}}$\end{document} in the multidimensional deformation space, we find that, among these higher-order deformations, the deformation \begin{document}$\beta_6$\end{document} has the greatest impact on the binding energy and influences the shell gaps considerably. Similar conclusions hold for other SHN near \begin{document}$^{270}{\rm{Hs}}$\end{document}. Our calculations demonstrate that the deformation \begin{document}$\beta_6$\end{document} must be considered when studying SHN using MDC-RMF.     

Energy density functional analysis of the fission properties of 240Pu: The effect of pairing correlations

We have calculated the potential energy surfaces for ²⁴⁰Pu up to the scission point using the density functional theory with different pairing strengths to investigate the effect of pairing correlations on its fission properties. An enhancement in the pairing correlations lowers the barrier heights, isomeric state, and ridge between the symmetric and asymmetric fission valleys significantly. Moreover, it weakens the microscopic shell structure around the Fermi surface, shrinks the scission frontiers, especially for the symmetric and very asymmetric fission regions, and lifts the total kinetic energies (TKEs) for the symmetric fission region. It is also emphasized that the microscopic calculation qualitatively reproduces the trend of the distribution of the measured TKEs, especially for the positions of the peaks at begin{document}$A_{rm{frag}}simeq132$end{document} and begin{document}$A_{rm{frag}}simeq108$end{document}.     

Kinetic component of the correlation energy density functional: a quantitative description from information theory

In the framework of information theory, a new method to determine T _c , the kinetic energy component of the correlation energy density functional for atoms, is presented. This approach is based on Shannon entropy and information energy that are obtained by fractional occupation probabilities of natural atomic orbitals. It is indicated that the calculated Shannon entropy using discrete probabilities is an increasing function while information energy is a decreasing function of the number of electrons. An expression is proposed with explicit dependence on the Shannon entropy or information energy and atomic number for the purpose. Applications of formulas for estimation of T _c values for neutral atoms up to Xe and their first positive and negative ions are then examined and validity of the proposed approach is numerically verified.     

CUO分子结构与势能函数

用密度泛函理论的B3LYP方法,对铀原子采用14个价电子的准相对论有效原子实势及(6s5p2d4f)[3s3p2d2f]收缩价基集合,碳、氧原子采用6311G全电子基集合,应用Gaussian98程序对一氧化碳气体与铀表面相互作用的可能分子结构CUO(角形Cs和线形C∞v构型)分子进行几何优化计算,得到了稳定结构的几何构形、能量、谐振频率、力学性质和电性质,并用微观可逆性原理分析了其可能的离解极限.结果表明,势能函数等值势能面图能清晰地再现CUO分子的结构特征和离解能;铀原子与一氧化碳的反应是势垒较低、容易进行的反应 关键词： CUO 密度泛函理论 分子结构 势能函数     

强流柱对称相对论电子束的势能与发射度

推导了柱对称相对论电子束在漂移管内的空间电荷势及相互作用势能,分析了势能在束流传输过程中的变化规律,并与束流均方根发射度的变化方程比较。指出一部分势能随束流传输过程中包络振荡而呈现出可逆的变化;而另一部分势能则在束流传输系统及束流本身非线性力的作用下,随着电荷密度分布变化而转为电荷横向热运动能量,从而导致束流归一化发射度的增长,这种转化是一个不可逆的过程。