关于K-p两体问题的相对论修正

从基本理论出发，导出并求解了含有相对论修正的K^-介子与质子的两体薛定谔方程。其解可看作有统计解释的波函数。计算了K^p的散射长度，结果表明相对论效应是很明显的。A two-body equation of the kaon-proton system with relativistic correction is derived and solved. The solution can be considered as a wave function with the probability interpretation. The scattering lengths are calculated, and the numerical result shows that the relativistic effect is apparent.     

Theoretical Study of Interesting Fine-Structure Splittings Based on a Scenario for Precise Calculations

Based on the multi-configuration Dirac-Fock self-consistent field method, a scenario has been presented to calculate the fine-structure energy levels of C^2＋ and Si^2＋ excited states （31 D2 and 33D1,2,3）. The Breit interactions and quantum electrodynamics corrections are added as perturbations. The present calculation results are found to be in excellent agreement with the experimental data. By means of the precise calculation procedure, we elucidate that four competitive mechanisms influence the interesting fine-structure splittings in C^2＋ and Si^2＋, such as spin-orbit interactions, relativistic corrections of exchange interactions, the Breit interactions and electron correlation effects. Furthermore, the mechanism of relativistic correction of exchange interactions has been studied clearly. We elucidate that the inner shell 2p1/2,3/2 orbitals are essential to relativistic corrections of exchange interactions which are crucial for the final anomalous fine-structure splittings.     

RMF理论中Zr同位素链壳结构的形变依赖性

基于球形与轴对称形变的相对论平均场（Relativistic Mean Field, 简称RMF）理论模型, 分别计算了Zr同位素链的基态总能量, 并根据其差值提取了形变修正能后发现, Zr同位素链丰中子区的核具有大的长椭形变, 对应的形变修正能可达到10 MeV。 利用RMF理论计算的基态能量, 在扣除液滴模型计算的结合能后, 得到了Zr同位素链的壳修正能。 通过对壳修正能的分析后发现, 形变使N=50壳效应显著减弱。 特别是在丰中子区, 大形变导致了N=50壳结构的消失。 The total binding energy of nuclei for Zr isotopic chain is calculated by the spherical and axial deformed relativistic mean field(RMF) theory respectively, and the energy contribution due to the deformation(i.e., deformation correction energy) is extracted. It is found that the neutron rich nuclei in the isotopic chain have large prolate deformation, and corresponding deformation correction energy can be up to 10 MeV. The shell correction energy is obtained by the difference between the binding energies calculated by the liquid model and those by the RMF calculations. Detailed analysis indicates that the deformation weakens the shell effect of N=50 remarkably. Especially for the neutron rich nuclei, large deformation leads to disappearance of the N=50 shell structure.     

Deformation Effect on the Center-of-Mass Correction Energy in Nuclei Ranging from Oxygen to Calcium

The microscopic c.m. correction energies for nuclei ranging from oxygen to calcium are systematically calculated by both spherical and axially deformed relativistic mean-field （RMF） models with the effective interaction PK1. The microscopic c.m. correction energies strongly depend on the isospin as well as deformation and deviate from the phenomenological ones. The deformation effect is discussed in detail by comparing the deformed with the spherical RMF calculation. It is found that the direct and exchange terms of the c.m. correction energies are strongly correlated with the density distribution of nuclei and are suppressed in the deformed case.     

Molecular dynamic simulation of secondary ion emission from an Al sample bombarded with MeV heavy ions

Spluttering yields and kinetic energy distributions (KED) of Al atomic ions ejected from a pure aluminium sample under MeV silicon ion bombardment were simulated with the molecular dynamic method.Since the electronic energy loss Se is much higher than the nuclear energy loss Sn when the incident ion energy is as high as several MeV,the Se effect was also taken into consideration in the simulation.It was found that the simulated sputtering yield fits well with the experimental data and the electronic energy loss has a slight effect at incident ion energies higher than 4MeV.The simulated secondary ion KED spectrum is a little lower in the peak energy and narrower in the peak width than that in the experiment.     

Deformed Potential Energy of Super Heavy Element Z = 120 in a Generalized Liquid Drop Model

The macroscopic deformed potential energy for super-heavy elements Z=120 is determined within a generalized liquid drop model (GLDM). The shell correction is calculated with the Strutinsky method and the microscopic single particle energies are derived from the shell model in an axially deformed Woods-Saxon potential with the same quasi-molecular shape. The total potential energy of a nucleus is calculated by the macro-microscopic method as the summation of the liquid-drop energy and the Strutinsky shell correction. The theory is adopted to describe the deformed potential energies in a set of cold reactions. The neck in the quasi-molecular shape is responsible to the deep valley of the fusion barrier due to shell corrections. In the cold fusion path, the double-hump fusion barrier is predicted by the shell correction and complete fusion events may occur. The results show that some of projectile-target combinations in the entrance channel, such as ^50Ca ^252Fm→120 and 58Fe 244 pu→^302 120 , favour the fusion reaction, which can be considered as candidates for the synthesis of super heavy nuclei Z=120 and the former might be the best cold fusion reaction to produce the nucleus ^302 120among them.     

相对论小分量波函数对原子光电离截面的影响

利用相对论平均自洽场理论,　研究了相对论波函数的小分量对原子光电离截面的影响。原子核尺寸效应将使波函数小分量对原子光电离截面的影响减弱。由于波函数沿径向空间被压缩,　电子离核的平均半径较小,　波函数小分量对高离化态离子光电离截面的影响比对一般原子要强得多。波函数小分量反映了相对论效应的基本特征,　从而也定性地说明了光电离过程中相对论效应的强弱。The effects of relativistic small radial component on atomic photoionization cross sections have been studied within relativistic average self consistent field theory. Relativistic effects are relatively unimportant for low photon energy, along with a review of high energy photoionization the relativistic effects are quite important. The effects of relativistic small radial component on photoionization process should show breakdown when the nuclear finite size effects is taken into account. The compression of wavefunction into the space near nucleus is so strong in highly charged ions that the electronic radius greatly decreases, and the effects of relativistic small radial component on photoionization cross sections turn to stronger than ordinary atoms. Since relativistic effects are extremely sensitive to the behavior of small radial component, the results are in good agreement with relativistic effects on photoionization cross section.     

Wavefunction and energy of the 1s22sns configuration in a beryllium atom

A new set of trial functions for 1s^22sns configurations in a beryllium atom is suggested. A Mathematica program based on the variational method is developed to calculate the wavefunctions and energies of 1s^22sns （n = 3 - 6） configurations in a beryllium atom. Non-relativistic energy, polarization correction and relativistic correction which include mass correction, one- and two-body Darwin corrections, spin-spin contact interaction and orbit-orbit interaction, are calculated respectively. The results are in good agreement with experimental data.     

Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As2 molecule

The potential energy curves (PECs) of four electronic states (X1Σ+g , e3△u , a 3 Σ-u , and d 3Πg ) of an As 2 molecule are investigated employing the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent aug-cc-pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pV5Z basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters (Te , Re , ωe , ωexe , ωeye , αe , βe , γe , and Be ) of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d 3Πg electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate.     

Comparison of Secondary Ion Emissions from Carbon Nanotubes under Bombardments of MeV Si and Si2 Clusters

The emission yields of H, H2, H3 and heavy ions from carbon nanotubes under bombardments of Si and Si2 clusters in an energy range of 0.3-3 MeV per atom are measured by using the time-of-flight technique (TOF). The emission yields of the secondary ions increase with increasing energy of Si and the electronic stopping processes play an important role. The enhanced emission yields of secondary ions induced by Si2 clusters at the low energies are clearly seen and attributed to the vicinage effect of the nuclear collision processes of cluster constituents and the secondary ion emissions are still dominated by electronic stopping processes at high energies.     

等离子体屏蔽效应对Ar~(16+)基态和激发态能级的影响

基于Rayleigh-Ritz变分原理,发展了一套处理弱耦合等离子体环境中多电子原子(离子)非相对论能量及其相对论修正的解析方法.通过考虑电子间交换相互作用以及内外壳层电子的屏蔽效应,计算了Ar~(16+)基态1s~2~1S、单激发态1sns~(1,3)S (n=2—5), 1snp~(1,3)P (n=2—5)和双激发态2snp~1P (n=2—5)非相对论能量及其相对论修正值(包括质量修正、单体和双体达尔文修正以及自旋-自旋接触相互作用项),讨论了等离子体屏蔽效应对能级的影响.结果表明:相对论质量修正和第一类达尔文修正占主导,比其他相对论修正项高出三个数量级.此外,等离子体屏蔽效应具有明显的态选择性,屏蔽效应对外壳层电子的影响大于内壳层电子,随着等离子体屏蔽参数的增加,外壳层电子轨道向外延展,激发态越高,延展程度越大.     

Center-of-mass correction and rotational correction in covariant density functional theory

Center-of-mass(c.m.) correction and rotational correction in even-even Ge isotopes are systematically investigated within the triaxially deformed relativistic Hartree-Bogoliubov model using the PC-PK1 force. The shell effect and deformation effect on the microscopic c.m. correction and rotational correction are discussed, and the importance of both corrections on reproducing the binding energy is demonstrated.     

类碳体系基态能量的相对论修正(英文)

以Breit-Pauli哈密顿的球张量形式为基础,借助不可约张量理论,将多电子原子能量的相对论修正理论拓展到了原子的拉卡波函数为多个Slater基函数的线性组合的情形,导出了此情形下多电子原子能量相对论修正(包括相对论质量修正项、单体和双体迭尔文修正项、自旋-自旋接触相互作用项)的解析表达式,完成了所有角向积分和自旋求和计算.利用所建立的理论,对类碳体系基态能量的相对论修正进行了具体计算.     

类铝离子基态能量的相对论修正和Z相关修正

以Breit-Pauli哈密顿的球张量形式为基础,借助不可约张量理论,在拉卡表象下计算了类铝体系基态能量相对论修正(包括相对论质量修正项、单体和双体达尔文修正项、自旋-自旋接触和轨道-轨道相互作用项)。在此基础上,引入了一个与核电荷数Z相关的能量修正项,用以弥补因忽略能量的其它高阶项对原子体系能量的影响。计算结果与实验值非常接近。     

BF自由基X~1Σ~+和a~3Π态光谱常数和分子常数研究

采用内收缩多参考组态相互作用方法和相关一致基aug-cc-pV6Z,对BF自由基X~1∑~+和a~3Π态的势能曲线进行了研究.计算是在0.095-133 nm的核间距内进行的.为获得更准确的结果,计算中还考虑了Davidson修正、相对论修正及核价相关修正对势能曲线的影响.相对论修正采用的方法是二阶DouglasKroll哈密顿近似,修正计算是在cc-pV5Z基组水平上进行的.核价相关修正使用的是cc-pCV5Z基组.利用得到的势能曲线,拟合出了各种修正下BF自由基X~1∑~+和a~3Ⅱ态的光谱常数De,Re,ωe,ωeχe,ωeye,Be和αe、并与实验结果进行了比较.结果表明:考虑Davidson修正、相对论修正和核价相关修正后得到的光谱常数最接近实验结果.利用修正后的势能曲线,通过求解径向振转Schr6dinger方程,找到了转动量子数J=0时这两个电子态的全部振动态,并计算了每一电子态前20个振动态的振动能级、惯性转动常数和离心畸变常数,其值与已有的实验结果较为一致.本文得到的光谱常数和分子常数达到了很高的精度,能为进一步的光谱实验提供可靠的参考.     

任意温度密度下的原子结构计算

本文用含有电子自作用修正的TF势求解了任意温度物质密度下的Schrodinger波动方程。为了能够处理相对论效应,波动方程中又引入了质速修正项和Darwin项以及自旋-轨道耦合修正项。本文着重计算了Fe、Rb在几种温度密度下的情况,并在表中给出了计算结果与更准确结果的比较。用现行方法获得的数据与HFS方法的结果也是可以媲美的。     

Effects on spectroscopic parameters of several low-lying electronic states of GeS by core-valence correlation and relativistic corrections

The potential energy curves (PECs) of six low-lying electronic states (X¹Σ⁺, a³Σ⁺, b³Π, A¹Π, 1³Σ⁻ and 1⁵Σ⁺) of GeS molecule have been investigated employing the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach with large correlation-consistent basis sets for internuclear separations from 0.08 to 2.00 nm. The effects on the spectroscopic parameters by the core-valence correlation, relativistic and nonadiabatic corrections have been discussed in detail. The core-valence correlation correction is carried out at the aug-cc-pCVTZ basis set. The nonadiabatic correction is performed at the aug-cc-pVTZ basis set. And the relativistic correction is made at the level of cc-pV5Z basis set. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian (DKH2) approximation. To obtain more reliable PECs, the Davidson modification is also included in the present study. To reduce the incomplete basis set error, the PECs of these electronic states are extrapolated to the complete basis set (CBS) limit. With these PECs, the spectroscopic parameters of these low-lying electronic states are determined. On the one hand, analyses demonstrate that the effects on the spectroscopic parameters by the core-valence correlation correction, relativistic correction and Davidson modification are very obvious, whereas the effect on the spectroscopic parameters by the nonadiabatic correction is very small. On the other hand, comparison with the RKR data shows that the two-point total-energy extrapolation could improve the quality of spectroscopic parameters. On the whole, as expected, the most accurate spectroscopic parameters of GeS molecule are determined by the MRCI+Q/CV+DK+Q5 calculations.     

超重核合成截面计算中几个问题的探讨

讨论了超重核形成截面计算中的耦合道效应、壳效应的阻尼效应、能级密度的集体运动增强因子以及蒸发残余核的自旋分布等几个重要问题,并给出相应的实验结果.因这些因素都可能对截面有数量级的影响,正确处理与否直接关系到超重核合成截面理论预言的可靠性. .Several important aspects in the cross section calculations for the synthesis of superheavy nuclei have been inquired. They are the effects of the coupled channels, the damping of shell correction energy, the collective enhancements in the level density and the spin distributions of evaporation residues. The channel coupling of relative motion with internal degrees of freedom will enhance significantly the capture cross section at sub barrier energies. However, recent measurements of spin distributions for ...     

BF自由基X1∑+和a3∏态光谱常数和分子常数研究

采用内收缩多参考组态相互作用方法和相关一致基aug-cc-pV6Z, 对BF自由基X¹∑⁺和a³∏ 态的势能曲线进行了研究. 计算是在0.095---1.33 nm的核间距内进行的. 为获得更准确的结果, 计算中还考虑了Davidson修正、相对论修正及核价相关修正对势能曲线的影响. 相对论修正采用的方法是二阶DouglasKroll哈密顿近似, 修正计算是在cc-pV5Z基组水平上进行的. 核价相关修正使用的是cc-pCV5Z基组. 利用得到的势能曲线, 拟合出了各种修正下BF自由基X¹∑⁺和a³∏ 态的光谱常数D_e, R_e, ω_e, ω_ex_e, ω_ey_e, B_e和α_e、并与实验结果进行了比较. 结果表明: 考虑Davidson修正、相对论修正和核价相关修正后得到的光谱常数最接近实验结果. 利用修正后的势能曲线, 通过求解径向振转Schrödinger方程, 找到了转动量子数J = 0时这两个电子态的全部振动态, 并计算了每一电子态前20个振动态的振动能级、惯性转动常数和离心畸变常数, 其值与已有的实验结果较为一致. 本文得到的光谱常数和分子常数达到了很高的精度, 能为进一步的光谱实验提供可靠的参考.     

AlC分子 X4∑-和B4∑-电子态的光谱性质

采用Davidson修正的内收缩多参考组态相互作用方法(MRCI+Q) 结合Dunning等的相关一致基aug-cc-pVnZ (n=D,T,Q,5,6) 计算了AlC分子X⁴∑^-和B⁴∑^-态的势能曲线, 并利用总能量外推公式将这两个态的总能量分别外推至完全基组极限. 对势能曲线进行核价相关修正及相对论修正, 并详细讨论了基组、核价相关和相对论修正 等对X⁴∑^-和B⁴∑^-电子态的能量和光谱常数的影响. 拟合核价相关及相对论效应修正的外推势能曲线, 得到了AlC分子X⁴∑^- 和B⁴∑^-电子态的主要光谱常数T_e, R_e, ω_e, ω_ex_e, ω_ey_e, B_e和α_e. 它们与实验结果符合较好. 求解双原子分子核运动的径向Schrödinger方程, 找到了无转动的AlC分子两个电子态的全部振动态. 针对每一振动态, 还分别计算了其相应的振动能级和惯性转动常数等分子常数. 它们与已有的实验结果一致. 关键词： 光谱常数 分子常数 核价相关修正 相对论修正