Investigation of the electronic structure of Be2+He and Be+He,and static dipole polarisabilities of the helium atom

The potential energy and spectroscopic constants of the ground and many excited states of the Be⁺He van der Waals system have been investigated using a one-electron pseudo-potential approach, which is used to replace the effect of the Be²⁺ core and the electron-He interactions by effective potentials. Furthermore, the core–core interactions are incorporated. This permits the reduction of the number of active electrons of the Be⁺He van der Waals system to only one electron. Therefore, the potential energy of the ground state as well as the excited states is performed at the SCF level and considering the spin–orbit interaction. The core–core interaction for Be²⁺He ground state is included using accurate CCSD (T) calculations. Then, the spectroscopic properties of the Be⁺He electronic states are extracted and compared with the previous theoretical and experimental studies. This comparison has shown a very good agreement for the ground and the first excited states. Moreover, the transition dipole moment has been determined for a large and dense grid of internuclear distances including the spin orbit effect. In addition, a vibrational spacing analysis for the Be²⁺He and Be⁺He ground states is performed to extract the He atomic polarisability.     

Resonant exciton trapping at impurity states in silver bromide

Excitation spectra near the indirect exciton edge of AgBr at 1.8K are reported for several luminescence lines from weakly localized excitons. Excitation below the exciton absorption threshold reveals several excited bound exciton states the energetic positions of which are determined. For excitation above the threshold, strong energy dependent structure is observed. It is interpreted in terms of resonant trapping of free excitons in both ground and excited bound exciton states associated with emission of LO(Γ), long wavelength acoustic and intervalley TA(X) and LA(X) phonons as well as combinations and overtones of these. From measurements in doped crystals two bound exciton systems are found to be correlated with Cd²⁺ and Ca²⁺, respectively.     

Radii of the bound states in 16N from the asymptotic normalization coefficients

The asymptotic normalization coefficients (ANCs) of the virtual decay ¹⁶N→¹⁵N+n are extracted from the ¹⁵N(⁷Li, ⁶Li)¹⁶N reaction populating the ground and first three excited states in ¹⁶N. The root-mean-square (rms) radii of the valence neutron in these four low-lying ¹⁶N states are then derived by using the ANCs. The probabilities of the valence neutron staying out of the core potentials are found to be 31%±8%, 58%±12%, 32%±8%, and 60%±12%. The present results support the conclusion that a one-neutron halo may be formed in the ¹⁶N first and third excited states, while the ground and second excited states do not have a one-neutron halo structure. However, the core excitation effect has a strong influence on the one-neutron halo structure of the ground and first excited states in ¹⁶N.     

First principles analysis of the MgAl2O4:Ni absorption spectrum

Analysis of the energy-level scheme and absorption spectrum of the Ni²⁺ ion in MgAl₂O₄ was performed. The recently developed first-principles approach to the analysis of the absorption spectra of impurity ions in crystals based on the discrete variational multi-electron (DV-ME) method [K. Ogasawara, et al., Phys. Rev. B 64 (2001) 115413) was used in the calculations. The method is based on the numerical solution of the Dirac equation; no phenomenological parameters are used in the calculations. As a result, complete energy-level scheme of Ni²⁺ and its absorption spectra were calculated, assigned and compared with experimental data on the ground and excited state absorption spectra. Numerical contributions of all possible electron configurations into the calculated energy states were determined. By performing analysis of the molecular orbitals population, numerical contributions of the oxygen 2p- and 2s-orbitals into the 3d molecular orbitals were determined.     

Ni2+ Pair Spectra in the Excited Orbitally Degenerats States.

The main features of Ni²⁺ pair spectra in the excited orbitally degenerate nonmagnetic states (¹E, ¹T₂) caused by the vibronic and exchange interactions are considered.     

New hydrogen-like states due to Ni in ZnS

In addition to the narrow zero-phonon line at the photoionisation band edge at 2.4377 eV reported in absorption measurements of Ni-doped ZnS, another two sharp lines at 2.4268 and 2.4325 eV in the electroabsorption spectrum have been detected for the first time. At the bottom of the photoinization band a new structure has also been observed, which consists of a zero-phonon line at 3.3897 eV and its LO-phonon sidebands. The zero-phonon lines in the photoionization band are attributed to transitions into hydrogen-like states of a hole, loosely bound to a Ni¹⁺ ion which is either in the ground ${}^2\text{T}{}_2$ or high-lying excited ${}^2\text{E}$ states.     

类钠Ni~(17+)离子双电子复合过程理论研究

使用基于相对论多组态方法的FAC程序,研究了类钠Ni17+(3s)离子通过双激发态Ni16+(3pnl,3dnl)(Δn=0激发)的双电子复合过程,得到了态选择的双电子复合截面和速率系数,并与文献中的实验和理论数据进行了对比.结果发现,计算通过3p3/210l和3p1/211l共振态的双电子复合积分截面在实验误差范围内与实验测量很好地符合,并好于全相对论的多体微扰理论计算结果.结合量子亏损理论,发现包含高里德伯态的共振双激发态的辐射跃迁和自电离速率具有较好的标度关系,利用该关系给出了近激发阈值的所有共振态的双电子复合积分截面和速率系数.比较3pnl和3dnl两个系列,发现在低温(大约小于100eV)等离子体情况下前者速率系数比后者大,更高的温度后者大.     

VUV excited luminescence of MGdF4:Eu (M=Na, K, NH4)

Eu³⁺-doped NaGdF₄, KGdF₄ and NH₄GdF₄ phosphors with little oxygen contamination have been synthesized by hydrothermal technique. The emission spectra show that the doped Eu³⁺ ions are located in noncentrosymmetric sites in the three compounds. The two-photon emission has been observed in NaGdF₄:Eu³⁺ and KGdF₄:Eu³⁺ compounds under VUV excitation from the ground states to higher ⁶G_J excited states of Gd³⁺ ions, while in Eu³⁺-doped NH₄GdF₄, emissions from ⁵D_1,2,3 excited states of Eu³⁺ cannot be detected in the luminescence spectra.     

Excited state spin waves in ErFe2

Neutron inelastic scattering measurements on ErFe₂ reveal an unusual doubling of the two lowest energy spin wave branches over a wide temperature range. Crystal field calculations suggest that one member of each doublet is associated with transitions from the ground state of Er³⁺ to the first excited state, while the other is associated with transitions between excited states. The gapless acoustic mode appearing at high temperatures is identified as a propagating excited state spin wave.     

Low symmetry distortions of hexahalo anions of Re(IV) and Os(IV) investigated by polarized absorption spectra and ligand field calculations

Polarized absorption spectra of intraconfigurational transitions of Re⁴⁺ and Os⁴⁺ in trigonal environments (D _3d site symmetry of host lattices) were measured at low temperature (110 K to 1·9 K). The vibronic side bands and electronic origins arising from electric and magnetic dipole transitions are assigned to appropriate term symbols. The vibrational fine structure is explained by normal vibrations with quanta closely related to those of the ground state. Some of the complex octahedra of doped species do not adopt the type of distortion (stretched or squeezed) to which they are predisposed by the host crystals. In the case where the space provided is not adequate for the doped compound, additional local distortions are present which are different for Re and Os. The degree of splitting due to the trigonal symmetry on octahedral Re⁴⁺ energy levels has been found always larger for the ground state, even though it has only spin degeneracy, than for the excited states. Ligand field theory is able to explain this finding by choosing parameter sets out of a relatively limited range which can be readily scanned.     

Resonant coherent excitation of Ar17+ ions taking into account a fine structure of energy levels

The effect of a fine structure of the orbital electron energy levels of an Ar¹⁷⁺ ion on the resonant coherent excitation under planar channeling has been investigated by computer simulation technique. The obtained resonance curves are characterized by two closely situated peaks due to the transitions of an electron from the ground to excited states corresponding to the different components of a fine structure of the first excited state which differ in the value of the total electron momentum (1/2 or 3/2).     

The deformation of the ground and excited states in the Ag and Sn nuclei

The microscopic calculation of the potential energies in the ground and excited states of Ag and Sn nuclei has been performed. The single particle Nilsson potential and the shell correction Strutinski method have been used. The weak sensitivness to nonaxial deformation has been found for even neighbours of these nuclei. The small tendency towards prolate deformation of the ground and excited one-quasiparticle states originating from theg _9/2 proton subshell in^101–105Ag odd isotopes has been noticed. The behaviour with quadrupole e and hexadecapole ε₄ deformation of the ground and two-quasiparticle excited 0⁺ states originating from thed _5/2,g _9/2 andg _7/2 proton subshells andh _11/2 neutron subshell in^112–118Sn has been investigated. The small quadrupole deformation of the excited 0⁺ states has been found what is in agreement with the experimental data concerning the rotational bands build on the first excited 0⁺ states in Sn isotopes.     

Multiphoton mass spectra of XeKr molecules in the range of excited Xe*6<Emphasis Type="Italic">p</Emphasis>[5/2]<Subscript>2, 3</Subscript> atoms

Data on excited states of XeKr molecules in the energy range 78280–77600 cm^?1 are obtained. Using the method of multiphoton laser photoionization of molecules in a supersonic jet, five vibrational progressions of XeKr molecules are obtained, which are attributed to five electronic-vibrational transitions from the ground state of the XeKr molecule of the symmetry 0⁺ to excited states of the symmetry Ω = 0⁺, 1, 2 with the dissociation limit Kr¹ S ₀ + Xe*6p[5/2]₂ and of the symmetry Ω = 1, 2 with the dissociation limit Kr + Xe*6 p [5/2]₃. The molecular constants of the corresponding excited states of the XeKr molecule are estimated.     

The 28Si(7Li, 7Be)28Al reaction at 36 MeV

The ²⁸Si(⁷Li, ⁷Be)²⁸Al reaction has been investigated at E_7Li = 36 MeV. States and groups of states were observed up to 5.3 MeV excitation in the ²⁸Al+⁷Be system. Experimental angular distribution for unresolved doublets of states at ≈ 0.0 and 0.44 MeV excitation, corresponding to ⁷Be in its ground state (⁷Be₀) and first excited states (⁷Be₁) with ²⁸Al in its ground state (3⁺) and first excited state (0.031 MeV, 2⁺) are compared with microscopic distorted wave approximation calculations.     

Strong green luminescence of Ni2+-doped ZnS nanocrystals

ZnS nanoparticles doped with Ni²⁺ have been obtained by chemical co-precipitation from homogeneous solutions of zinc and nickel salt compounds, with S^2- as precipitating anion, formed by decomposition of thioacetamide (TAA). The average size of particles doped with different mole ratios, estimated from the Debye–Scherrer formula, is about 2–2.5 nm. The nanoparticles could be doped with nickel during synthesis without altering the X-ray diffraction pattern. A Hitachi M-850 fluorescence spectrophotometer reveals the emission spectra of samples. The absorption spectra show that the excitation spectra of Ni-doped ZnS nanocrystallites are almost the same as those of pure ZnS nanocrystallites (λ_ex=308–310 nm). Because a Ni²⁺ luminescent center is formed in ZnS nanocrystallites, the photoluminescence intensity increases with the amount of ZnS nanoparticles doped with Ni²⁺. Stronger and stable green-light emission (520 nm) (its intensity is about two times that of pure ZnS nanoparticles) has been observed from ZnS nanoparticles doped with Ni²⁺. Received: 18 December 2000 / Accepted: 17 March 2001 / Published online: 20 June 2001     

Influence of silver on the Sm<Superscript>3+</Superscript> luminescence in “Aerosil” silica glasses

The introduction of silver into the samarium-containing silica glasses prepared by the original solgel method leads to the formation of complex optical centers involving samarium ions and simple and/or complex silver ions. These centers are characterized by the effective sensitization of Sm³⁺ luminescence by Ag⁺, (Ag₂)⁺, and (Ag⁺)₂ ions according to the exchange mechanism for, at least, Sm³⁺-Ag⁺ centers. The formation of Sm-Ag centers is accompanied by an increase in the concentration of nonbridging oxygen ions, which prevent the reduction of silver ions by hydrogen. Silver nanoparticles formed in small amounts upon this reduction are effective quenchers of luminescence from the corresponding excited states of Sm³⁺ ions.     

Theoretical study of the Ru + CH3F reaction

CASSCF-MRMP2 calculations have been performed to analyse the reaction of fluoromethane with a bare ruthenium atom. Potential energy curves emerging from the ground state and the first excited state of the reactants, Ru(⁵F, ³F;d⁷s¹) + CH₃F, were calculated for representative electronic states associated with different approaching modes of the fragments. Whereas no favourable channels correlating with the ground state asymptote were detected for the insertion of the ruthenium atom into the C–H bond of the methyl fluoride molecule, the oxidative addition of the C–F bond of this molecule to the metal atom along the reaction path evolving from the ground state of the fragments leads to the stable inserted product CH₃–Ru–F. Although forming less stable products, insertion of ruthenium into the C–H and C–F bonds of the fluorocarbon molecule can occur through electronic states which emerge from the excited triplet state asymptote.     

Structural, electronic and optical properties of pure and Ni-doped CdI2 layered crystals as explored by ab initio and crystal field calculations

Influence of impurity Ni²⁺ ions on optical absorption spectra of layered CdI₂ single crystals has been considered for localized level of doping. Optical properties of CdI₂:Ni²⁺ crystals were modeled using two independent approaches: (i) DFT-based ab initio calculations and (ii) semi-empirical crystal field theory. The former method allowed for locating the Ni²⁺ 3d states with respect to the host’s band structure, providing a link between the properties of impurity and host itself. The latter method allowed for calculations of crystal field splitting of the Ni²⁺ LS terms, giving an opportunity to assign the main bands in the absorption spectrum of the doped crystal. To increase accuracy in calculating the point charge contribution to the crystal field parameters (CFP), contributions of all crystal lattice ions located at a distance of up to 72.999 Å from the Ni ion were included into the crystal lattice sums. The crystal field Hamiltonian was diagonalized in the space of 25 wave functions of the spin-triplet terms ³F, ³P and the spin-singlet terms ¹S, ¹D, ¹G of the 3d⁸ electron configuration of Ni²⁺ ion. Additional calculations of the band structure and optical functions were performed to reveal the structure of the energy bands, their role in the formation of optical properties of this system in the overlapping impurity-ligand effects. Electron density distribution in the space between atoms before and after doping was compared; hybridization of the Ni 3d states with iodine 5p states was demonstrated. The role of the crystal anisotropy in the observed effects is discussed.     

Photon migration at multiple frequencies in YLiF4:Nd crystal

A spatially resolved microluminescence technique was used to measure the spatial distribution of emitted light and photon propagation in Nd³⁺-doped YLiF₄ crystal excited at 514 nm. The spatial distribution of the luminescence was studied and the energy transfer processes among neodymium ions were discussed. We measured the photon diffusion length for specific wavelengths. It was found that re-absorption by ground and excited states plays a crucial role to the propagation. With this information, the microluminescence technique has played a useful role in the investigation of energy transfer processes in rare-earth doped systems.     

Excited-state absorption and energy output of laser ruby

The laser performance, luminescence intensity and absorption in excited state of rubies annealed in reducing or oxidizing atmosphere is given. Rubies doped with Mg, Ti or Fe were compared to those containing Cr only. The decrease of energy output is caused by the non-radiative transitions from the excited states to the ground⁴A₂ state. O^– centre developed by the presence of the large ions facilitate the transitions from the upper excited states only, whereas Fe and to a less extent Ti ions make the non-radiative transition from the metastable²E level to the⁴A₂ level possible. Ti³⁺ ions filter also the UV content of the flashlight and prevent the transition from the²E to the higher states.