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.     

Total Atomic Scattering Factors of 1s^23s ^2S States for Lithium Isoelectronic Sequence

Total atomic scattering factors for the 1s^23s ^2S stages for the lithium isoelectronic sequence from Z = 3 - 10 are calculated by using the full core plus correlation wave function. The influence of electron correlation on total atomic scattering factors is considered sufficiently in our calculation. For the 1s^2 3s ^2S states of the lithium isoelectronic sequence, the general functional behaviour of total atomic scattering factors is analyzed together for each state of the isoelectronic sequence.     

Oscillator strengths for 2 ^2P-n ^2D transitions of lithium-like systems with Z=11 to 20

The dipole-length, velocity and acceleration absorption oscillator strengths for the 1s^22p－1s^2nd(3≤n≤9) transitions of the lithium-like systems with Z=11 to 20 are calculated using the energies and the multiconfiguration interaction wavefunctions obtained from a full core plus correlation method. The agreement between the f-values calculated from the length, velocity and acceleration formulae is excellent. Our results agree closely with the experimental data available in the literature. Combining these discrete oscillator strengths with the single-channel quantum defect theory, the discrete oscillator strengths for the transitions from 1s^22p state to highly excited states (n≥10) and the oscillator strength densities corresponding to the bound-free transitions are obtained.     

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.     

Oscillator Strengths for 2s2-2p2P Transitions of the Lithium Isoelectronic Sequence from NaIX to CaXVIII

The nonrelativistic dipole-length, -velocity and -acceleration absorption oscillator strengths for the 1s²2s-1s²2p transitions of the lithium isoelectronic sequence from Z=11 to 20 are calculated by using the energies and the multiconfiguration interaction wave functions obtained from a full core plus correlation (FCPC) method. In most cases, the agreement between the oscillator strengths values from the length and velocity formula is up to four or five digit. Our results are also in good agreement with previous theoretical data available in the literature.     

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     

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.     

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．     

类铍离子1s~22snp~3P(n=2～6,Z=5～8)态能级和精细结构参数的理论计算

在准相对论框架下,以多电子原子精细结构哈密顿的球张量形式为基础,借助不可约张量和角动量耦合理论,导出类铍离子1s22snp(n=2-6)3P态精细结构(包括自旋-轨道相互作用、自旋-其它轨道相互作用和自旋-自旋相互作用)和精细结构参数的解析表达式,并利用我们所开发的程序,对各项进行了具体地计算,计算结果与文献符合地较好.     

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     

第一性原理对Al_mSi_n(m=1,2;n=1～6)团簇结构与性质的研究

本文运用第一性原理对Al_mSi_n（m=1,2;n=1～6）团簇的结构与性质进行了研究.在BLYP的水平上进行了结构优化和频率分析,得到了团簇的最低能量结构.同时计算和讨论了A1_msi_n团簇的束缚能、总能的二阶能量差分和分裂能以及费米能随原子数的变化.研究结果表明:Al_mSi_n团簇在m+n<4时的几何结构是平面结构,从4个原子开始转为空间的立体结构;除AlSi₃和Al₂Si₂团簇外,Al_mSi_n（m=1,2;n=1～6）团簇的束缚能随原子数增加而减小;分析A1_mSi_n（m=1,2;n=1～6）团簇的二阶能量差分和分裂能发现:在m+n=3,5时,团簇都出现较稳定的结构.     

Energy, fine structure, and hyperfine structure of the core-excited states 1s2s2pnp 5P (n = 2–5) and 1s2p2mp 5S (m = 2–5) for Li- ion

The relativistic energies, the oscillator strength, and the lifetimes of high-lying core-excited states 1s2s2pnp ⁵P (n=2–5) and 1s2p²mp ⁵S^o (m=2–5) of Li^- ion are calculated with the saddle-point variational method and restricted variation method. The fine structure and the hyperfine structure of the core-excited states for this system are also explored. The results are compared with other theoretical and experimental data in the literature.     

Lande g-Factors of 7d1D2 and 8d1D2 States of Mercury

Lande g-factors of 5d¹⁰6s7d¹D₂(1.0155) and 5d¹⁰6s8d¹D₂(1.0285) atomic mercury levels have been determined using quantum beats method after electron pulse excitation.     

铍原子1s22pnd 1Po1 (n=3-50)双激发态能级的计算

依据最弱受约束电子势模型及其微扰修正理论,计算了铍原子1s22pnd 1Po1 (n=3-50)双激发态系列能级和量子亏损。计算结果与已有的实验结果符合得很好。     

Aln(n=2～7)团簇的结构和能级分布

采用密度泛函B3LYP的方法研究了小原子团簇Al2～7的几何结构和能级分布,分析了随团簇原子数的增加,团簇的几何结构和费米能级的变化情况.研究结果表明:Al2～7的团簇的几何结构在5个原子以前为平面结构,而从六个原子开始为空间立体的稳定结构.电子壳层结构表明,在铝团簇中没有出现非常明显的象碱金属那样的稳定幻数结构.在Al2～Al7团簇中,能级结构呈现明显的分立特征,费米能级随着原子个数的增加而减小,到Al7时又有所增加,且团簇的能量间隙最小.     

理论研究C8H8O-(H2O)n(n=1～5)团簇

应用密度泛函B3LYP/6-31 G(d,p)方法对C8H8O-(H2O)n(n=1~5)团簇这种弱相互作用体系进行全自由度能量梯度优化,得到该系列团簇的稳定结构.计算结果表明,在该系列二元团簇中,一方面水分子数目的多少对苯基丙酮分子的结构影响很小,另一方面由于苯基丙酮分子的存在,破坏了团簇中水分子的对称性结构,在团簇内部极力形成O-H-O这样弯曲的有方向性的氢键.对苯基丙酮-水这样结构复杂的团簇,指认光谱的难度非常大,本文只讨论了与C=O有关的振动峰和水分子的对称伸缩振动的最强峰.     

类锂离子(Z=11～20)1s23p-1s2nd(n=6,7)的跃迁能和振子强度

用全实加关联(FCPC)方法计算类锂离予体系(Z=11～20)1s2nd(n=6,7)态的非相对论能量.相对论及质量极化效应对能量的修正用微扰论计算,量子电动力学(QED)修正利用有效核电荷方法估算.在此基础上计算了1s23p-1s2nd(n=6,7)的跃迁能及振子强度,对现有的关于1s2nd(n=6,7)态的精细结构的实验数据的可靠性提出质疑.     

第一性原理对Al_nSi_n(n=1-7)团簇结构与性质的研究

利用广义梯度近似(GGA)的方法研究Al_nSi_n团簇的几何结构,计算它们的基态束缚能B_e(au)、最高占据轨道(HOMO)与最低未占据轨道(LUMO)之间的能隙、费米能、二阶能量差分△_2E(au)以及团簇的总能量.研究表明,Al_nSi_n团簇在n2时呈平面几何结构,从6个原子开始转为空间的立体几何结构,并且随着原子数的增多,两种原子出现相互咬合的趋势;同时Al_4Si_4团簇的束缚能、费米能、能隙都出现了峰值,说明其稳定性较差;分析Al_nSi_n(n=1-7)团簇的二阶能量差分发现:在m+n=3、6时,团簇都出现较稳定的结构.