Analytical Potential Energy Function for Doubly Charged Ions O2+2, Be2+2 and He2+2

A new analytical potential function is proposed in our preceding paper as which can be used to describe the potential curves for doubly charged diatomic ions with both potential minimum and maximum where ρ=R-Rmin, if R=Rmin, ρ=0, if R=Rmax, ρ=Rmax-Rmin. The parameters a1～a4 are obtained by a least-squares fit based on the ab initio calculations, the values of parameters Rmin and Rmax are fixed from the same calculations. The application of this function is quite flexibly, for it can be also used to describe the potential curves without any potential minimum and maximum, i.e., no stationary point, where ρ=R. The present paper is to examine the proposed potential function form further by describing potential curves of O2+2, Be2+2 and He2+2. The calculations using the theoretical method CID with basis set 6-311++G* have showed the Rmin() and Rmax() to be 1.045 and 1.60, 2.141 and 3.50, and 0.736 and 1.05 for the ground state X1Σ+g of O2+2, Be2+2 and He2+2, respectively, which are in good agreement with reference data. The analytical potential function for the ground state of these doubly charged diatomic ions have been successfully derived for the first time     

The characteristics of doubly and triply charged ions C2^2＋, C2^2- and C2^3＋

Based on group theory and atomic and molecular reaction statics, this paper derives the possible electronic states of C^{2+}_2, C^{2-}_2 and C^{3+}_2, and their reasonable dissociation limits and determines their ground electronic states C^{2+}_2(X^3Π_u), C^{2-}_2(X^1Σ^+_g) and C^{3+}_2(X^4Σ^-_u) using quantum mechanical calculations at the level of QCISD/6-311G^*. All the potential energy curves of their ground states have both a minimum and a maximum, which are the so-called "energy trapped" molecules. This sort of potential maximum is chiefly due to Coulomb repulsion. We propose the perturbation effect of ionic charges, which is used to explain why the orbital degeneracy of diatomic ions may be removed. The characteristics of potential curves for diatomic ions are briefly described.     

The N+2 laser

Results of an experimental investigation of a gas-discharge pulse laser on the transition of the N⁺₂ molecule (λ = 4278 Å) are given. The time and spectral characteristics of the output radiation have been measured.     

Luminescence as an indication of distortion in A3+2 B4+2 O7 type pyrochlores

The Eu³⁺ luminescent emission spectra of rare-earth titanate, titanate-stannate, stannate, hafnate and zirconate pyrochlores, A³⁺₂B⁴⁺₂O₇, indicated that a linear relationship existed between the splitting of the ⁵D₀ → ⁷F₁ magnetic-dipole transition and the size of the cation present. Small A³⁺ cations and larger B⁴⁺ cations both produced a lattice with a lesser degree of deviation from O_h symmetry.     

Cross sections for slow ion production and charge transfer in H+3(D+3)−H2(D2) collisions

Slow ion production cross sections for collisions of H⁺₃ and D⁺₃ ions with H₂ and D₂ have been measured at collision energies between 100 eV and 500 eV. The values vary from 2 × 10^-17 cm² to 6 × 10^-17 cm². The smaller cross sections for D₃ projectiles may be explained as an internal energy effect.     

Luminescence processes in CsI doped with Na+ and K+ ions

The luminescence bands around 420 nm and 370 nm in CsI:Na and CsI:K have been studied by measuring the temperature dependence of decay times and luminescence and its excitation spectra. The bands are due to singlet+triplet localized excitons and to triplet localized excitons, respectively, at low temperature. Zero field splitting and life time amount to 0.2 meV and 3.3 μs for the 420 nm band, and to 2.1 meV and 1.7 μs for the 370 nm band. Creation processes of 420 nm excitons may not be the same below 40 K and near room temperature.     

Ionization by H+2. Molecular effect

The molecular effect in the ionization of inner shell electrons of aluminum atoms by energetic H⁺₂ molecules has been calculated. We distinguish between the molecular effect in Al and Al₂O₃. We conclude that in the case of Al the protons of the cluster have a definite orientation but in the case of Al₂O₃ the orientation is at random.     

Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation

This paper performs molecular dynamics simulations to investigate the role of the monovalent cations K, Na and the divalent cation Ca on the stability and swelling of montmorillonite. The recently developed CLAYFF force field is used to predict the basal spacing as a function of the water content in the interlayer. The simulations reproduced the swelling pattern of these montmorillonites, suggesting a mechanism of their hydration different (K+ 相似文献   

Cyclotron resonance at Na+ doped Si-SiO2 interfaces

We examine the cyclotron resonance of Si(100) surface electrons at interfaces with deliberate and controlled Na⁺ concentrations. At densities below 10¹¹ Na⁺ cm^-2 an unexpectedly strong damping and subsequent recovery of the resonance is found. For high Na⁺ concentrations we confirm the scattering rate found from mobility studies, but disagree considerably with the SdH results.     

H+2，H+3团簇离子在沟道条件下的背散射 质子产额测量

采用卢瑟福背散射方法，测得了每质子能量为650 keV的H⁺₂，H+₃团簇离子在Si晶体<100>和<110>沟道条件下的质子背散射能谱.结果发现，由于H⁺₂，H⁺₃团簇在晶体中的库仑爆炸和团簇效应，H⁺₂的背散射质子产额大于H ⁺的背散射产额，而H^{+< 关键词： 团簇 沟道效应 库仑爆炸 背散射}     

BF+2注入加固硅栅PMOSFET的研究

系统地研究了BF⁺₂注入硅栅P-channel metal-oxide-semiconductor field-effect transistor(PMOSFET)阈值电压漂移与γ辐照总剂量之间的关系,深入地探讨了BF⁺₂注入抗γ辐射加固的机理.结果表明,BF⁺₂注入对硅栅P-channel metal-oxide-semiconductor(PMOS)在γ辐照下引起的阈值电     

DYNAMICS of H+2 in TWO-COLOR ULTRASHORT LASER PULSE

Numerical simulations of ionization and dissociation processes of hydrogen molecular ion H₂⁺ interacting with two-color intense ( 10¹⁴W/cm²-10¹⁵W/cm²) ultrashort (the duration ≈ 22fs) laser pulse are made. The result shows that the ionization and dissociation processes are strongly dependent upon the relative phase between the two color fields. It means that, in the case of ultrashort pulse, the phase coherence control of ionization and dissociation processes can be realized.     

MO study of counter anions of TMTSF: Electronic structure of NO−3, BF−4, ClO−4 and FSO−3

The electronic structure and geometrical structure of NO^-₃, BF^-₄, ClO^-₄ and FSO^-₃ anions are studied by means of the ab initio molecular orbital method. According to the results obtained, the central atoms of these anions are all positively charged and the surrounding atoms negatively charged. The bonding nature of ClO^-₄ and FSO^-₃ is similar to that of XF^-₆ (X = P, As and Sb) previously studied, and has a coordination-like character. However, BF^-₄ and NO^-₃ show a covalent-like character. The ion radii of these anions are determined from the total density contour maps obtained by the calculation.     

EPR spectra of colour centres in x-irradiated BaCl2:K+ and BaCl2:Ag+

X-irradiation at 80°K leads to the formation of V_K centres and, in addition, perturbed F centres in the case of BaCl₂:K⁺. The V_K centres spectra exhibit a superhyperfine structure. A warming to 130°K of crystals X-irradiated at 80°K causes the V_K centres to be perturbed, and besides leads to the formation of (AgCl₄)^2? complexes in BaCl₂:Ag⁺.     

Intermolecular energy transfer from UO2+2 to Eu3+ in solutions

The quenching constants for the UO²⁺₂ ion fluorescence by the Eu³⁺ ion in H₂O, D₂O, potassium formate and acetic acid media were determined by measuring the decrease in intensity of the 5050 Å fluorescence peak and the lifetime of the UO²⁺₂ ion fluorescence. The energy transferred to the Eu³⁺ ion was found to be a small fraction of the energy lost by the UO²⁺₂ ion by the non-radiative processes. The variations of the quenching constants of the UO²⁺₂ ion and the fluorescence lifetimes were determined for different concentrations of potassium formate and acetic acid. These results indicate that the UO²⁺₂ ion forms inner sphere complexes with the two ligands mentioned.     

Mo study on charge distributions in octahedral PF−6, AsF−6 and SbF−6 anions

The charge distributions in octahedral PF^?₆, AsF^?₆, and SbF^?₆ anions are studied by means of the ab initio molecular orbital method. We find that the central P, As, and Sb atoms are all positively charged in these anions, while F atoms negatively charged, the order of the positive charge being Sb > P > As.     

ESR of selenium pairs (Se+2) in silicon

A slight anisotropy of the Se⁺₂ ESR is resolved, revealing [111] axial symmetry. The pair groundstate is a_2u in D_3d symmetry, consistent with the almost complete s-character at the Se sites. The value of g₆ is correlated with the binding energy of Se⁺₂ in a way recently established for simple deep donors in Si.     

Energies of the H+2 ion in strong magnetic fields

Variational calculations of the energy values and the equilibrium internuclear separations of the H⁺₂ ion in the 1σ_g and 1π_g states are carried out to confirm our previous results based on the Monte Carlo method; in the absence of an external magnetic field the antibonding 1π_g state changes to a bonding state with increasing magnetic field. As a byproduct, a simple variational form is proposed for the wave function of the H atom in strong magnetic fields.     

Photoluminescence of F2+2 centres in additively coloured magnesium oxide

The principle luminescence bands excited in additively coloured MgO by radiation in the wavelength range 170–400 nm are observed at wavelengths of 520, 475, 441 and 375 nm. Polarised luminescence and uniaxial stress measurements on the 441 nm band, the radiative lifetime of 25 msec at 1.6 K and temperature dependence of luminescence intensities of the 375, 441 and 375 nm bands are consistent with the 441 nm band being due to ³B_1u → ¹A_g transitions of the F²⁺₂ centre.     

Measurement of the reactions K+d → K+d and K+d → p+pn and an investigation of elastic K+-nucleon scattering at 4.6 GeV/c

The coherent elastic reaction K⁺d → K⁺d and the break-up reaction K⁺d → K⁺pn are studied in a K⁺d experiment at 4.6 GeV/c which the CERN 2 m bubble chamber. Partial and differential cross sections are given and the slopes of the differential cross sections are determined. The results for the reaction K⁺d → K⁺p(n_s), where n_s denotes the spectator neutron, are compared with those of the reaction K⁺p → K⁺p on free protons. Combining our data with existing data on the reactions K⁺d → K⁰pp and K⁺p → K⁺p, parameters of the elastic K⁺-nucleon scattering at 4.6 GeV/c are determined in the framework of the Glauber model. The D-wave of the deuteron and spin-flip effects are taken into account.