Long range interactions of the Mg+ and Ca+ ions

The polarizabilities of the low lying states of the Mg⁺ and Ca⁺ ions are evaluated by diagonalizing the semi-empirical Hamiltonians in a large dimension single electron basis. The quadrupole moment of the metastable 3d state Ca⁺ is also calculated and is within 1% of a recent experimental value while being 5% smaller than some large ab-initio calculations. In addition, the long range dispersion coefficients for these ions interacting with a number of atoms are given. Oscillator strengths are also given and generally agree with the most sophisticated ab-initio calculations. The polarizabilities and dispersion coefficients can be used to estimate the frequency shifts of the Ca⁺ 4s ↦ 3d clock transition due to background electric fields and also collisions with a buffer gas.     

On the hyperfine structures of the ground state(s) in the <Superscript>6</Superscript>Li and <Superscript>7</Superscript>Li atoms

The hyperfine structure of the ground 2²S-states of the three-electron atoms and ions is investigated. By using our recent numerical values for the doublet electron density at the atomic nucleus, we determine the hyperfine structure of the ground (doublet) 2²S-state(s) in the ⁶Li and ⁷Li atoms. Our predicted values (228.2058 and 803.5581 MHz, respectively) agree well with the experimental values 228.20528(8) MHz (⁶Li) and 803.50404(48) MHz (⁷Li [R.G. Schlecht and D.W. McColm, Phys. Rev. 142, 11 (1966)]). The hyperfine structures of a number of lithium isotopes with short lifetimes, including ⁸Li, ⁹Li, and ¹¹Li atoms are also predicted. The same method is used to obtain the hyperfine structures of the three-electron ⁷Be⁺ and ⁹Be⁺ ions in their ground 2²S-states. Finally, we conclude that our approach can be generalized to describe the hyperfine structure in the triplet n³S-states of the four-electron atoms and ions.     

Elaborate treatment of the inelastic collisions of positrons with alkali atoms and alkaline-earth positive ions using a restricted coupled-static approximation

Summary We present the results of a very elaborate investigation of the inelastic collisions of positrons with the ground states of the first four alkali atoms (³Li,¹¹Na,¹⁹K and³⁸Rb) and their electronically resemblant alkaline-earth positive ions,i.e. ⁴Be⁺,¹²Mg⁺,²⁰Ca⁺ and³⁹Sr⁺, respectively, using a restricted coupled-static approximation in which the reactance matrices are adjusted to be symmetrical. Our interest is concentrated on the calculation of the total elastic and positronium formation cross-sections and their behaviour in the low-energy region (below 10 eV for the atoms) or the regions above the positronium formation thresholds (when the ions are considered). Our results are the most accurate cross-sections expected from the approximation employed. They reveal, within their limits, the most important characteristics of these cross-sections and provide us with a satisfactory comparison between the main features of positron-atom and positron-ion collisions. Present address.     

Dynamic multipole polarizabilities of Li and Na atoms interacting with Debye potentials

The effects of Debye potentials on the dynamic multipole polarizabilities of Li and Na atoms are investigated using the symplectic algorithm. Frequency-dependent multipole polarizabilities of Li(2s ²S) and Na(3s ²S) are reported in terms of scaled number density of the plasma electrons for arbitrary plasma temperature.     

Compact variational wave functions for bound states in three-electron atomic systems

The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional Gaussoids written in the relative four-body coordinates r ₁₂, r ₁₃, r ₂₃, r ₁₄, r ₂₄, and r ₃₄. The nonlinear parameters in each basis function have been carefully optimized. Using these variational wave functions, we have determined the energies and other bound state properties for the ground 1² S-states in a number of three-electron atoms and ions. The three-electron atomic systems considered in this work include the neutral Li atom and nine positively charged lithiumlike ions: Be⁺, B²⁺, C³⁺, ..., Na⁸⁺, and Mg⁹⁺. Our variational wave functions are used to determine the hyperfine structure splitting and field shifts for some lithium-like ions. The explicit formulas of the Q ⁻¹ expansion are derived for the total energies of these three-electron systems. The article is published in the original.     

Diffusionstheoretische Beschreibung der Dissoziation und des Ionenhaushaltes im schwachionisierten Säulenplasma der Wasserstoffentladung. I. Reaktionsmechanismen — Bilanzgleichungssystem und Lösungsmethode

After the discussion of the main reaction mechanisms as ionization, dissociation, dissociative recombination, ion-molecule-reactions and chemical reactions between neutral particles a system of balance equations for the ions H⁺, H₂⁺, H₃⁺, and H₅⁺, for the atoms, for the mixture of neutral particles, for charge neutrality and the discharge current is given in the framework of the diffusion theory. The numerical method for the solution of this system is explained. In the following parts of this paper detailed results of the numerical calculation will be dicussed in comparison with some experimental investigations.     

Energy Levels of Doubly Excited States in Argon

Term energies of doubly excited states in argon and argon ions have been determined using single-configuration Hartree-Fock calculation. The energies calculated for KL3s3p⁶nl and KL3s⁶3p⁴nln1 states of Ar show a fairly good agreement with the experimental results obtained by various techniques. However, for Ar+, Ar²+, Ar²+ and Ar³+ states there are no experimental data available in the literature for comparison.     

N2微空心阴极放电特性及其阴极溅射的PIC/MC模拟

采用两维PIC/MCC模型模拟了氮气微空心阴极放电以及轰击离子 (N₂⁺,N⁺) 的钛阴极溅射. 主要计算了氮气微空心阴极放电离子 (N₂⁺,N⁺) 及溅射原子Ti的行为分布, 并研究了溅射Ti 原子的热化过程. 结果表明: 在模拟条件下, 空心阴极效应是负辉区叠加的电子震荡; 在对应条件下, 微空心较传统空心放电两种离子 (N₂⁺,N⁺) 密度均大两个量级, 两种离子的平均能量的分布及大小几乎相同; 在放电空间N⁺的密度约为N₂⁺的1/6, 最大能量约大2倍; 在不同参数 (P, T, V)下, 轰击阴极内表面的氮离子(N₂⁺,N⁺)的密度近似均匀, 其平均能量几乎相等; 从阴极溅射出的Ti原子的初始平均能量约6.8 eV, 离开阴极约0.15 mm处几乎完全被热化. 模拟结果为N₂微空心阴极放电等离子体特性的认识提供了参考依据. 关键词： 微空心阴极放电 PIC/MC模拟 2等离子体')" href="#">N₂等离子体     

Modified over-barrier model for ionization cross sections of atomic hydrogen by multiply charged ions

The impact ionization of atomic hydrogen in collisions with H⁺, He²⁺, Li2,3+, C2,3,4,5,6+, N2,3,4,5+, O2,3,4,5,6+, and Ar3,4,5,6+ ions has been studied by the modified over-barrier model at low-to-intermediate velocities. Compared with the calculated results of the classical trajectory Monte Carlo (CTMC) method and the unitarized-distorted-wave approximation (UDWA), this model satisfactorily reproduces the experimentally obtained velocity dependence of the absolute ionization cross sections at intermediate impact velocities.     

Spectra of direct excitation of phosphorescence in an isotopic mixed naphthalene crystal

Distributed polarizabilities of a series of n-alkanes C _n H_2n+2 (n = 2-7) in various conformations have been determined using Bader's topological theory of atoms in molecules. Using an appropriate localization scheme, a simple distributed model is constructed, where the methyl and methylene groups are characterized by their dipole polarizability tensors in local frames, and all charge flow polarizabilities between them are retained. A set of average polarizability parameters is proposed that takes into account the local environment of the methyl and methylene groups, and that not only reproduces the polarizability tensor for any member of the n-alkane series in an arbitrary conformation, but also is suitable for the calculation of induction energies.     

Structure and thermodynamic properties of positive and negative cluster ions in saturated vapour over barium dichloride

Geometrical structure, vibration spectra, and enthalpies of dissociation have been investigated for the ions BaCl₃^?, Ba₂Cl₃⁺, Ba₃Cl₅⁺, and Ba₄Cl₇⁺ which were detected earlier in the saturated vapour over BaCl₂. Quantum chemical methods of density functional theory, the second and the fourth order Møller–Plesset perturbation theory have been applied. The effective core potential with cc-pVTZ basis set for barium atom and two full-electron basis sets including the diffuse and polarised basis functions for chlorine atom were used. The effect of the basis set size and the computation method on the results was analysed. According to the results, all the ions possess the compact shaped structure. The equilibrium geometrical structures were found as follows: the planar D_3h for BaCl₃^?, triple bridged bipyramidal D_3h for Ba₂Cl₃⁺, hexabridged D_3h for Ba₃Cl₅⁺, and septuple bridged C_2v for Ba₄Cl₇⁺. For positive ions, the different isomeric structures were considered, but no isomers for these ions have been found. The geometrical parameters and vibration frequencies were utilised for computing of thermodynamic functions of the ions, and then the thermodynamic functions were used for the treatment of the experimental mass spectrometric data. The enthalpies of formation Δ_fH°(0 K) of the ions were determined (in kJ/mol): ?994 ± 6 (BaCl₃^?), ?481 ± 10 (Ba₂Cl₃⁺), ?1276 ± 14 (Ba₃Cl₅⁺), ?2048 ± 35 (Ba₄Cl₇⁺).     

Ellipticity-dependent of multiple ionisation methyl iodide cluster using 532 nm nanosecond laser

The dependence of multiply charged ions on laser ellipticity in methyl iodide clusters with 532 nm nanosecond laser was measured using a time-of-flight mass spectrometer. The intensities of multiply charged ions I^q+(q = 2–4) with circularly polarised laser pulse were clearly higher than those with linearly polarised laser pulse but the intensity of single charged ions I⁺ was inverse. And the dependences of ions on the optical polarisation state were investigated and a flower petal and square distribution for single charged ions (I⁺, C⁺) and multiply charged ions (I²⁺, I³⁺, I⁴⁺, C²⁺) were observed, respectively. A theoretical calculation was also proposed to simulate the distributions of ions and theoretical results fitted well with the experimental ones. It indicated that the high multiphoton ionisation probability in the initial stage would result in the disintegration of big clusters into small ones and suppress the production of multiply charged ions.     

Electronic states of CsLi and CsLi<Superscript>+</Superscript> molecules

Configuration interaction calculations have been carried out on electronic states of the CsLi molecule and the CsLi⁺ cation. Adiabatic potential energy, spectroscopic constants, dipole moments, and vibrational levels are presented for the lowest states of ^1,3Σ⁺, ^1,3Π, and ^1,3Δ symmetries of the alkali dimer CsLi molecule dissociating into Cs (6s, 6p, 5d, 7s, and 7p) + Li (2s, 2p, 3s, 3p, and 3d) as well as for the lowest ²Σ⁺, ²Π, and ²Δ electronic states of the CsLi⁺ cation dissociating into Li (2s, 2p, 3s, 3p, and 3d) + Cs⁺ and Li⁺ + Cs (6s, 6p, 5d, 7s, and 7p). The results of the present many-electron configuration interaction calculations on the cation support the previous core-polarization effective potential calculations. The present calculations on the CsLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. We have used an ab initio approach involving a nonempirical pseudopotential for the Li (1s²) and Cs cores and a core-valence correlation correction. A very good agreement of data from spectroscopic constants for some of the lowest states of the CsLi and CsLi⁺ molecules with those available in recent theoretical works has been obtained. The existence of numerous avoided crossings between electronic states of ²Σ⁺ and ²Π symmetries is related to a charge transfer process between the two ionic CsLi⁺ and LiCs⁺ systems.     

Le satellite Encelade source d'ions N dans la magnétosphère de Saturne

The first pass of the Cassini probe in the vicinity of Saturn, above the E-ring, demonstrated a plasma consisting of water group ions (H⁺, O⁺, OH⁺, H₂O⁺) with a small N⁺ ion component (3%). Using a simple model for the transport of magnetospheric ions, we show that the N⁺ ions can be traced back to the Enceladus satellite. Such a result can be explained by the existence in this icy satellite, supposed to be still geologically active, of volatile components such as ammonia NH₃, or by the previous implantation of N⁺ ions of external origin on its surface. To cite this article: M. Bouhram et al., C. R. Physique 6 (2005).     

kinetic energy reflection from polycrystals bombarded with Ar+, Kr+, and Xe+ ions

When the surface of a solid is bombarded with ions a fraction of the primary energy is reemitted by ion reflection and sputtering. The contribution of ion reflection or sputtering to energy reflection is determined by the mass ratio of the bombarding ions to the target atoms.^1,2 In the case of light ions the contribution of reflected ions is dominant. Results for He⁺ and Ne⁺ bombardment were described in a previous paper.³ The present paper deals with results for Ar⁺, Kr⁺, and Xe⁺ bombardment of the same targets as investigated before.³ The energies of the mass selected bombarding ions range from 9 to 16 keV. The measurements were carried out by means of the thermic detector described in a separate paper.⁴ For the given mass ratios most of the reemitted energy is related to sputtering.     

Lithium solvation and diffusion in the 1‐butyl‐3‐methylimidazolium bis(trifluoromethanesulfonyl)imide ionic liquid

The Raman spectra of (1 − x)(BMITFSI), xLiTFSI ionic liquids, where 1‐butyl‐3‐methylimidazolium cation (BMI⁺) and bis(trifluoromethane‐sulfonyl)imide anion (TFSI⁻) are analyzed for LiTFSI mole fractions x < 0.4. As expected from previous studies on similar TFSI‐based systems, most lithium ions are shown to be coordinated within [Li(TFSI)₂]⁻ anionic clusters. The variation of the self‐diffusion coefficients of the ¹H, ¹⁹F, and ⁷Li nuclei, measured by pulsed‐gradient spin‐echo NMR (PGSE‐NMR) as a function of x, can be rationalized in terms of the weighted contribution of BMI⁺ cations, TFSI⁻ ‘free’ anions, and [Li(TFSI)₂]⁻ anionic clusters. This implies a negative transference number for lithium. Copyright © 2008 John Wiley & Sons, Ltd.     

Complexation of hydrogen by lithium: structures,energies and vibrational spectra of Li+ (H2) n (n = 1–4), Li-H(H2) m and Li-H + (H2) m (m = 1–3)

The interaction of metals with hydrogen is of importance in several areas of technology. Lithium-hydrogen complexes are particularly amenable to theoretical study. Although no stable compound of the Li atom and H₂ has been found, a weak dative interaction forms between the σ bond of H₂ and the positively charged Li atom for Li⁺, Li-H⁺, and Li-H. At least four H₂ molecules can be complexed by Li⁺, and three by Li-H⁺ and Li-H. The presence of the Li ion does not substantially weaken the H₂ bond, nor is the energy of dissociation affected; however, the Li ion does form stable complexes with the dissociated H atoms.     

Absolute emission cross sections for detection of plasma impurity ions with active neutral lithium beam diagnostics

For detection of impurity ions in magnetically confined plasmas by means of active neutral Li beam diagnostics emission cross sections for electron capture by C^q+ (q = 3, 4, 5, 6) and O^q+ (q = 4, 5, 6, 7) ions have been measured. The ion impact energies correspond to injection of ⁷Li (2s) with 20 and 30 KeV respectively.     

Ionization potentials of some N-heterocyclic compounds

Static electric polarizabilities were calculated for the 10-electron isoelectronic series OH^-, F^-, NeH⁺ and Mg²⁺ in the LCAO-SCF-MO approximation. All the independent components of all polarizability tensors up to the fourth rank were included in the study. The isotropic components of the fourth order polarizability tensors C, B and γ are, in atomic units, ? = 69.10, 35.19, 1.79 and 0.24, ? = -2286, -552, -6 and -0.3 and = 94600, 12900, 24 and 0.6 for OH^-, F^- NeH⁺ and Mg²⁺, respectively.     

幻数尺寸Li-n-1,Lin,Li+ n+1(n=20,40)团簇的几何结构、电子与光学性质的第一性原理研究

基于密度泛函理论,采用第一性原理分子动力学模拟退火方法,对Li^-_n-1,Li_n,Li⁺_n+1 (n=20,40)的最低能量结构进行了全局搜索. 发现锂团簇的生长模式是以单个或多个嵌套的正多面体为核心,其余原子以五角锥为基本单元围绕核心生长. 基于最低能量结构的第一性原理电子结构计算得到锂团簇的分子轨道能级分布与无结构凝胶模型给出的电子壳层完全一致. 在总电 关键词： 团簇 电子结构 极化率 光吸收