类锂体系(Z=21—30)基态1s22s电离能和相对论项能的理论计算

使用全实加关联方法和里兹(Ritz)变分方法计算了类锂体系(Z=21—30)基态1s²2s的非相对论能量和波函数;包括动能修正、电子-电子接触项、轨道-轨道相互作用项以及Darwin项的相对论修正和质量极化项由全实加关联波函数的一阶微扰给出,量子电动力学修正QED(quantum electronic dynamic)由有效核电荷方法和类氢公式计算;给出了中等核电荷的高电离类锂体系基态的电离能、相对论效应的项能(term energy),并将计算结果与实验数据进行了比较,表明FCPC关键词：类锂体系全实加关联电离能项能     

类锂体系激发态1s2 nd(n=3,4,5)精细结构和项能的理论计算

使用全实加关联(fullcorepluscorrelation缩写为FCPC)和里兹(Ritz)变分方法计算了类锂体系(Z=11—20)激发态1s2nd(n=3,4,5)的非相对论能量和波函数;包括动能修正、电子电子接触项、轨道轨道相互作用项以及Darwin项的相对论修正和质量极化项由全实加关联波函数的一阶微扰给出,量子电动力学(quantumelectronicdynamics缩写为QED)修正由有效核电荷方法和类氢公式计算;给出了高电离类锂体系激发态的激发能、精细结构和项能(termenergy),并关键词：类锂体系全实加关联精细结构激发能     

类锂离子体系高角动量态1s2ng(n=5～9)的精细结构的理论计算

利用全实加关联方法,以类锂等电子序列为研究对象,通过自旋－轨道相互作用和自旋－其它轨道相互作用算符的期待值计算了类锂离子等电子序列（Z=9～20）的高角动量1s2ng(n=5～9)激发态的精细结构劈裂.为了获得更精确的理论结果,在类氢近似下估算了高阶相对论修正和量子电动力学（QED）效应对精细结构的贡献,得到的结果与等电子序列规律符合的很好。     

类锂体系(Z=1120) 1s24s -1s2np(5≤n≤9)跃迁能和振子强度的理论计算

利用全实加关联的方法计算类锂体系(Z=11~20) 1s24s -1s2np(5≤n≤9)的跃迁能, 将相对论效应(电子动能的相对论修正,Darwin项,电子-电子接触项以及轨道-轨道相互作用)和质量极化效应作为微扰,计算了它们对体系能量的修正．利用得到的波函数和跃迁能计算了核电荷Z=11~20的类锂离子的1s24s -1s2np(5≤n≤9)偶极跃迁的长度、速度和加速度三种规范下的振子强度,与现有的实验数据比较,结果符合得很好.     

类锂离子体系高角动量态1s2ng(n=5～9)的精细结构的理论计算

利用全实加关联方法,以类锂等电子序列为研究对象,通过自旋－轨道相互作用和自旋－其它轨道相互作用算符的期待值计算了类锂离子等电子序列（Z=9～20）的高角动量1s2ng(n=5～9)激发态的精细结构劈裂.为了获得更精确的理论结果,在类氢近似下估算了高阶相对论修正和量子电动力学（QED）效应对精细结构的贡献,得到的结果与等电子序列规律符合的很好。     

类锂体系(Z=11～20) 1s~24s -1s~2np(5≤n≤9)跃迁能和振子强度的理论计算

利用全实加关联的方法计算类锂体系(Z=11～20) 1s~24s -1s~2np(5≤n≤9)的跃迁能, 将相对论效应(电子动能的相对论修正,Darwin项,电子-电子接触项以及轨道-轨道相互作用)和质量极化效应作为微扰,计算了它们对体系能量的修正.利用得到的波函数和跃迁能计算了核电荷Z=11~20的类锂离子的1s~24s -1s~2np(5≤n≤9)偶极跃迁的长度、速度和加速度三种规范下的振子强度,与现有的实验数据比较,结果符合得很好.     

类锂离子(Z=11～20)32D-n2F偶极跃迁的振子强度

利用全实加关联方法得到的波函数计算类锂离子(Z=11～20)1s23d-1s2nf(4≤n≤9)的偶极跃迁振子强度,三种规范下的计算结果符合的很好.将分立态的振子强度结果与单通道量子亏损理论相结合,计算在电离阈附近(|E|≤I/2)分立态间的束缚态-束缚态跃迁振子强度与束缚态-连续态跃迁的振子强度密度,实现了具有较大核电荷数的类锂离子量子跃迁特性的全能域理论预言.     

高电荷态类锂等电子序列(Z=31~40)1s22p态能级结构的理论计算

利用多组态Dirac-Fock方法,本文研究了高电荷态类锂等电子序列（Z=31~40）离子1s22p激发态的精细结构. 考虑高关联轨道的电子关联影响以及Breit相互作用、量子电动力学效应和原子核运动效应等高阶修正,计算了2P1/2和2P3/2精细能级的本征能量,能级劈裂结果与已有理论计算一致. 结果表明,类锂离子1s22p态精细结构劈裂满足高电荷态的等电子序列标度规律（~ Z4）;发现离子空间尺寸随着原子序数增加收缩,相对论轨道1s1/2和2p3/2的径向电荷密度分布趋向于原子核.     

高离化类锂原子体系(Z=21～30)1s23p态的能级结构和振子强度

用全实加关联方法计算了类锂原子体系(Z=21～30)偶极跃迁1s22s -1s23p的跃迁能、振子强度以及1s23p态的精细结构劈裂.非相对论能量用Rayleigh -Ritz变分法确定;相对论修正和质量极化效应用微扰论计算;同时考虑了来自量子电动力学(QED)效应的修正.得到的理论结果与实验数据及物理规律符合的很好.     

FC PC 方法在计算类锂原子体系时的应用

用FCPC（Full core plus correlation）方法计算具有1s2原子实的类锂原子体系能级结构。并用FCPC方法计算了Sc18＋的1s2 nd态的电离能和激发能,结果显示,理论计算值与实验值相符（在误差范围之内）。     

Ionization energies and term energies of the ground states ls22s of lithium-like systems

We extend the Hamiltonian method of the full-core plus correlation （FCPC） by minimizing the expectation value to calculate the non-relativistic energies and the wave functions of ls22s states for the lithium-like systems from Z = 41 to 50. The mass-polarization and the relativistic corrections including the kinetic-energy correction, the Darwin term, the electron-electron contact term, and the orbit-orbit interaction are calculated perturbatively as first-order correction. The contribution from quantum electrodynamic （QED） is also explored by using the effective nuclear charge formula. The ionization potential and term energies of the ground states 1 s22s are derived and compared with other theoretical calculation results. It is shown that the FCPC methods are also effective for theoretical calculation of the ionic structure for high nuclear ion of lithium-like systems.     

Ionization energies and term energies of the ground states 1s22s of lithium-like systems

We extend the Hamiltonian method of the full-core plus correlation(FCPC) by minimizing the expectation value to calculate the non-relativistic energies and the wave functions of 1s22s states for the lithium-like systems from Z = 41 to 50. The mass-polarization and the relativistic corrections including the kinetic-energy correction, the Darwin term, the electron–electron contact term, and the orbit–orbit interaction are calculated perturbatively as first-order correction. The contribution from quantum electrodynamic(QED) is also explored by using the effective nuclear charge formula. The ionization potential and term energies of the ground states 1s22s are derived and compared with other theoretical calculation results. It is shown that the FCPC methods are also effective for theoretical calculation of the ionic structure for high nuclear ion of lithium-like systems.     

Studies of the electron density at the nucleus and radial expectation values of the ground state for lithium-like systems from Z=11 to 18

The electron density at the nucleus ρ(0) and radial expectation values 〈rⁿ〉 (n=-2–10) of the ground state for lithium-like systems from Z=11 to 18 are calculated with the full core plus correlation wave functions. By using these obtained expectation values, accurate inequalities of radial expectation values derived by Gálvez and Porras [Phys. Rev. A 44, 144 (1991)] are examined and verified. The final results show that the full core plus correlation wave functions for lithium-like systems with higher nuclear charge are also accurate in the full configuration space and can give satisfactory electron density at the nucleus and radial expectation values.     

Energy and fine structure of 1s2np(n≤9) states for lithium-like systems from Z=11 to 20

A new variation method is extended to study the atomic systems with higher nuclear charges and in more highly excited states. The non-relativistic energies of 1s^2np (n≤9) states for the lithium-like systems from Z=11 to 20 are calculated using a full-core-plus-correlation method with multi-configuration interaction wavefunctions. Relativistic and mass-polarization effects on the energy are calculated as the first-order perturbation corrections. The fine structures are determined from the expectation values of spin-orbit and spin-other-orbit interaction operators in the Pauli－Breit approximation. The quantum-electrodynamics correction is also included. Our results are compared with experimental data in the literature.     

Charge density at the nucleus and radial behavior of ground state for lithium-like ions with Z = 21 to 30

By using the full-core plus correlation (FCPC) type wave functions, the accurate charge densities ρ(0) at the nucleus and the radial expectation values of the ground states for the lithium-like systems with Z = 21 to 30 are obtained. The determinantal conditions and the electron-nucleus cusp condition are used to calculate the inequalities of the upper and the lower bounds to ρ(0) with two or more expectation values. These inequalities, derived by Angulo and Dehesa [Phys. Rev. A 44 1516 (1991)], are verified to be also valid for these ions with higher nuclear charge. The present results show that the wave functions used in this paper are satisfactory in the whole configuration space for these ions with higher nuclear charge.     

The excitation energies and term energies of the excited states 1s2ns (n=3,4,5) and 1s2nf (n=4,5) of lithium-like systems of Z=11－20

In this paper, the full-core plus correlation (FCPC) and the Ritz method is extended to calculate the non-relativistic energies of 1s^2ns (n=3,4,5) and 1s^2nf (n=4,5) states and the wavefunctions of the lithium-like systems from Z=11－20. The mass-polarization and the relativistic correction including the kinetic-energy correction, the Darwin term, the electron－electron contact term, and the orbit－orbit interaction are evaluated perturbatively as the first-order correction. The contribution from quantum electrodynamic is also included by using the effective nuclear charge formula. The excited energies, the term-energy and fine structure, are given and compared with the other theoretical calculation and experimental results. It is shown that the correlative wave in the FCPC method embodies well the strong correlation between the 1s^2 core and the valence electron.     

类锂离子(Z=11～20)1s22s-1s24p的跃迁能和振子强度

利用全实加关联方法计算了类锂离子(Z=11～20)激发态1s^24p的能量及精细结构,同时计算了1s^22s-1s^24p的跃迁能和振子强度．非相对论能量用Rayleigh-Ritz变分法确定;相对论和质量极化效应修正用微扰论计算;量子电动力学修正用有效核电荷方法计算．在能级精细结构的计算中不仅考虑了自旋-轨道相互作用还计及自旋-其他轨道相互作用．将得到的计算结果和已有实验数据及物理规律进行了比较．     

Coulomb energy shifts of the ground states of A = 18 and A = 42 nuclei

This work evaluates the theory of Coulomb displacement energies of the ground states of ¹⁸Ne¹⁸O and ⁴²Ti⁴²Ca, with a view to making bounds on the possible violation of charge symmetry in the strong interaction. The theoretical uncertainties are found to be of ～8%, and the discrepancies between theory and experiment are much larger than the possible charge-violating potential being sought.     

Electron-impact ionization and excitation of helium to the n=1-4 ionic states

We present high-precision (e,2e) measurements and calculations for the e-He four-body Coulomb breakup problem. Cross-section ratios for ionization and excitation of the first three excited states of He+ relative to the ground state have been measured for incident energies between 112 and 319 eV. Comparing the data with predictions from a state-of-the-art hybrid distorted-wave+convergent R matrix with pseudostates (close coupling) approach shows that treating the projectile-target interaction at least to second order is crucial to obtain reasonable agreement between theory and experiment. Nevertheless, our benchmark studies reveal significant theoretical problems for the symmetric energy-sharing cases, thus indicating the need for further improvement.