Inequalities of the electron density at the nucleus and radial expectation values of the ground state for the lithium isoelectronic sequence

The electron density at the nucleus, ρ(0), and the radial expectation values, (-2≤n≤10), of the ground state for the lithium isoelectronic sequence are calculated with a full core plus correlation (FCPC) wavefunctions. By using these obtained expectation values, the accurate inequalities of the electron density at the nucleus and the radial expectation values derived by Gálvez and Porras for these systems are examined and verified. The final results show that FCPC wavefunctions used in this work can give satisfactory results in full configuration space.     

类锂离子(Z=21～30)1s~22s和1s~22p态近核处电子密度的下限(英文)

应用行列式条件和电子-原子核尖点(cusp)条件计算了核电荷数Z=21～30的类锂离子1s~22s和1s~2p态近核处电子密度的理论下限.该下限由Angulo和Dehesa等人推导(见Phys.Rev.A 42 641(1990))的包含两个或者更多径向期待值的不等式给出.结果表明,该下限对于高核电荷离子也同样适用,而且其品质要好于以前所知道的;计算中所用的波函数在这些具有较高核电荷离子体系的整个组态空间中都是准确可靠的.     

类锂离子（Z = 21~30）1s22s和1s22p态近核处电子密度的下限

应用行列式条件和电子-原子核尖点(cusp)条件计算了核电荷数Z=21-30的类锂离子1s22s和1s22p态近核处电子密度的理论下限.该下限由Angulo和 Dehesa等人推导(见Phys. Rev. A 42 641 (1990)）的包含两个或者更多径向期待值的不等式给出. 结果表明,该下限对于高核电荷离子也同样适用,而且其品质要好于以前所知道的;计算中所用的波函数在这些具有较高核电荷离子体系的整个组态空间中都是准确可靠的.     

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     

类锂体系激发态的精确判据

利用Gálvez Porras关于原子体系电子在核处密度和径向期待值的精确不等式，分别建立了波函数的两套精确判据，它们是独立于能量判据之外的检验波函数精确度的判据. 以类锂体系激发态为研究对象，首先对1s2 3s态的电子在核处密度和径向期待值的上界进行了检查，然后对锂原子1s2 3s态在不同计算方法下由电子在核处密度上界定义的R6值和的上界定义的R4值分别进行了测试，同时还对锂原子双激发态的电子在核处密度和径向期待值的上界进行了检验. 研究表明这两套不等式都可作为原子体系各种能态波函数的精确判据. 关键词： 电子在核处密度 径向期待值 全实加关联 精确判据     

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.     

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.     

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.     

Asymptotic behavior of the density for two-particle annihilating exclusion

We consider a stochastic process which presents an evolution of particles of two types,A andB, onZ ^d with annihilations between particles of opposite types. Initially, at each site ofZ ^d, independently of the other sites, we put a particle with probability 2<1 and assign to it one of two types with equal chances. Each particle evolves onZ ^d in the following manner: independently from the others, it waits an exponential time with mean 1, chooses one of its neighboring sites on the latticeZ ^d with equal probabilities, and jumps to the site chosen. If the site to which a particle attempts to move is occupied by another particle of the same type, the jump is suppressed; if it is occupied by a particle of the opposite type, then both are annihilated and disappear from the system. The considered process may serve as a model for the chemical reactionA+Binert. Let (t) denote the density of particles in this process at timet. We prove that there exist absolute finite constantsc(d) andC(d) such that for all sufficiently larget,c(d)t ^–d/4 (t)C(d)t ^–d/4 in the dimensionsd4 andc(d)t ^–1 (t)C(d)t ^–1 in all higher dimensions. This completes and makes more precise the results obtained by us earlier and shows that asymptotically the density behaves like that in a similar process called two-particle annihilating random walks which was studied by Bramson and Lebowitz. Our proofs are based on the approach developed in their and our works. We use the basic properties of random walk and various tools which have been designed to study simple symmetric exclusion processes.     

New expressions for g—factors of the mixed ground state of 3d^9 ions with a compressional tetragonal symmetry and its application to NaCl：Ni^＋（I）

We deduce new expressions for g-factors of the 3d⁹ ions with a compressional tetragonal symmetry, in which we consider not only the contribution from the spin-orbit coupling of the central transition metal ion but also that of the ligand orbits as well as the admixture of ²B_1g into ²A_1g (ground state). By using the new formulae, the electron paramagnetic resonance g-factors for NaCl:Ni⁺(I) are studied. Thus, the puzzle that the g_‖-shift is positive is reasonably explained.