Ab initio calculation of neutral and singly charged Mgn (n?11) clusters

Under generalized gradient approximation (GGA), geometrical structure, size dependence of stability and electronic properties of neutral Mg_n, singly charged cationic Mg_n⁺ and singly charged anionic Mg_n⁻ clusters consisting of up to 11 atoms have been studied systematically by ab initio method within the norm-conserving pseudopotentials. In addition to the electronic shell effects, the “closed” geometrical structure can also enhance the stability of the clusters. The enhanced stability for the cationic cluster resulted from the removal of an antibonding electron is larger than that for the anionic cluster by promoting an extra electron to occupy a bonding orbital. The density of states (DOS) shows the increase in interaction between valence and unoccupied states leads to an increase in s-p hybridization.     

Surface tension (γLV), surface energy (γSV) and crystal-melt interfacial energy (γSL) of metals

The results of temperature-dependent surface tension calculations of pure liquids aluminium (933-1200 K) and iron (1811-2500 K), in the framework of the theoretical considerations suggested by Eyring, are presented. It is observed that the surface tension decreases linearly with temperature. The calculated surface tension data are fitted as γ = 985-0.275(T − Tm) and γ = 1560-0.387(T − Tm) for Al and Fe, respectively. Moreover, the surface tension (γ_LV) at melting point, surface energy (γ_SV) and crystal-melt interfacial energy (γ_SL) are calculated for many metals. The agreement between the calculated and the reported measured values is reasonable.     

Sub-millimeter spectroscopy of BaS (XΣ)

The pure rotational spectrum of BaS (X¹Σ⁺) has been recorded in the frequency range 355-396 GHz using direct absorption methods. Data were recorded for six isotopomers: ¹³⁸Ba³²S, ¹³⁷Ba³²S, ¹³⁶B³²S, ¹³⁵Ba³²S, ¹³⁴Ba³²S, and ¹³⁸Ba³⁴S, in vibrational states ranging from v = 0 to v = 6. This work is an extension of past microwave and millimeter studies. Revised spectroscopic constants have been established for the six species. The dissociation energy for ¹³⁸Ba³²S is estimated to be 42 392 cm⁻¹.     

Magnetocaloric properties of the spin-S (S ≥ 1) Ising model on a honeycomb lattice

Using effective field theory, we have investigated magnetocaloric features of the spin-S Ising model for some spin values $S=1,3/2,2,5/2,3$ and 7/2 on a honeycomb lattice. Effects of the external magnetic field on the isothermal entropy change, its half-width and also cooling capacity have been determined and discussed in detail. The numerical results show that the isothermal entropy change decreases whereas its half-width and cooling capacity tends to increase when the spin magnitude of the system is increased starting from $S=1$ to 7/2 for a fixed value of the external field. Finally, we have also performed some calculations to check the applicability of magnetocaloric scaling procedure for the present system. It is found that the rescaled numerical data collapse onto the same universal curve for all considered values of spin component S.     

Axis-Switching and Coriolis Coupling in the Ã(010)-X?(000) Transitions of DCCl and HCCl

The rotationally resolved Ã(010)-X?(000) spectrum of DCCl between 12 880 and 12 964 cm⁻¹ was measured using frequency-modulated laser absorption spectroscopy of jet-cooled and ambient temperature samples. Transitions to levels with K_a′=0 and 1 were assigned, and their analysis leads to improved accuracy of both the ground state rotational constants of DCCl and, when combined with existing data for HCCl, the geometry of the radical. In addition to the expected perpendicular band structure, a number of parallel (Δ K_a=0) subbands were observed. Their intensity derives from a combination of c-type Coriolis coupling and axis-switching (J. T. Hougen and J. K. G. Watson, 1965, Can. J. Phys.43, 298) resulting from the change in geometry between the two states. The two contributions have been calculated for the (010)-(000) band of DCCl and previously recorded data for HCCl. Satisfactory agreement with experimental measurements was obtained. The Coriolis contributions are small for these transitions, but may add to or subtract from the axis-switching. For higher bending excitation in the upper state, Coriolis coupling is predicted to make larger contributions to the parallel subband intensities.     

Measurement of the branching ratios for the decays J/ψ → ϱπ and J/ψ → γη′

Decays of the J/ψ (3.1) resonance into final states with two charged hadrons and two photons are investigated. Branching ratios for the decays J/ψ → ?π and J/ψ → γη′ are determined to be

$\text{Г(J/ψ → pφ)}\text{Г(J/ψ → all)}\text{= (1.0± 0.2) ·10}{}^{\mathrm{?2}}\text{,}\text{Г(J/ψ → γη′)}\text{ГJ/ψ → all)}\text{= (2.0± 0.7) ·}{}^{\mathrm{?3}}$

Upper limits for the same decay modes of ψ′ (3.7) are also determined.     

Effect of elevated concentrations of strontium and iron on the structural and dielectric characteristics of Ba(1−x−y)Sr(x)Ti Fe(y)O3 prepared through sol–gel technique

Nano-composite Ba_1−xSr_(x)TiO₃ (BST), where x=0.01–0.50 and doped with different concentrations of iron Ba_(1−x−y)Sr_(x)TiFe _(y)O₃ (BSTF), where x=0.01 and y=0.01–0.05 powders were prepared by sol–gel method.     

D介子衰变中的奇异轴矢介子(英文)

目前,奇异轴矢介子的性质并没有被很好地理解,而这类介子是可以在D介子衰变中得到更多的研究。将窄宽近似下的等式关系和强衰变中CP守恒应用到四体衰变D0 → K+K-π+π-中的D0 → K±K₁?（1270）（→ρK or K*π）的实验数据中,可以发现实验数据与理论存在矛盾,然而,当考虑更多K₁（1270）的衰变过程后,可以发现,B（D0 → K-K₁+（1270）（→ K*0π+））的实验数据很可能被高估了一个量级。考虑共振态K₁（1400）的贡献,利用因子化方法计算相应的衰变过程的分支比,可以发现,B（D0 → K-K₁+（1400）（→ K*0π+））的分支比与使用等式关系得到的B（D0 → K-K₁+（1270）（→ K*0π+））的分支比在量级上是相同的。另外,对于含有奇异轴矢介子的D介子衰变实验数据的合理性,实验可以通过测量K₁（1270）→ ρK和K*π分支比的比值来检验,或者通过验证D介子衰变中的等式关系来检验。     

铜原子单激发态3d104p 2P1/2的光电离(英文)

铜原子能级结构的理论计算具有非常大的挑战性。本文基于多组态Dirac-Hartree-Fock（MCDHF）方法和相对论组态相互作用（RCI）方法,通过三个大规模的关联模型计算了单激发态3d104p 2P_1/2、双激发态3d94s（3D）5s4D_3/2,1/2,3d94s（3D）5s 2D_3/2,3d94s（1D）5s 2D_3/2以及离子态3d10 1S₀能级和波函数。结果表明,铜原子能级结构对有限组态空间的选择极其敏感,双激发态3d94s（3D）5s 4D_3/2,1/2,3d94s（3D）5s 2D_3/2,3d94s（1D）5s 2D_3/2和离子态3d10 1S₀与单激发态之间的能量差相对于已有实验结果均存在大约-0.4 eV的偏差,而计算得到的共振电子能量与实验结果符合得较好。此外,根据辐射跃迁矩阵元和非辐射跃迁矩阵元计算了双激发态的Fano参数q,并基于Fano理论得到了铜单激发态3d104p 2P_1/2的总光电离截面,该理论考虑了直接光电离与光激发自电离之间的干涉效应,即共振3d94s（3D）5s 4D_3/2,1/2、3d94s（3D）5s 2D_3/2和3d94s（1D）5s 2D_3/2具有明显的非对称的Fano轮廓,表明光电离过程与光激发自电离过程之间的干涉对双激发态共振附近的光电离截面轮廓有着极其重要的影响。     

Line Intensity of R(0) and R(3) of the CH4 2ν3 Band from Diode Laser Spectroscopy

We have determined the spectroscopic parameters that are necessary to describe accurately the R(0) line profile of the CH₄ 2ν₃ band from about 1 Torr to a few hundred Torr of pure CH₄. The intensities determined at each pressure are in overall agreement to better than 0.7%. The R(3) manifold of the same band has also been investigated. Relative positions and absolute intensities of the three transitions composing the triplet have been determined. The intensity distribution inside the triplet is in fair agreement with recent theoretical predictions.     

Glass transition behavior of binary GaxSe100−x (0?x?10) glass systems

The glass transition behavior of glassy Ga_xSe_100−x (x=0, 2.5, 5, 7.5 and 10) systems were investigated using differential scanning calorimetry (DSC). The variation of glass transition temperature, T_g, with Ga concentration has been studied. The value of activation energy of glass transition, E_g, has been found to increase with increase in Ga content. This increase in E_g has been explained in terms of the average heat of atomization for these glasses.     

Rotational analysis of the (3, 6) band in the comet-tail (AΠi -XΣ) system of CO

The direct observation and rotational analysis of the (3, 6) band in the comet-tail (A²Π_i-X²Σ⁺) system of CO⁺ are carried out for the first time employing optical heterodyne and magnetic rotation enhanced velocity modulation spectroscopy. That 193 lines are assigned to this band ranging from 12 100 to 12 370 cm⁻¹ results in most accurate molecular constants by nonlinear least-squares fitting procedure employing the effective Hamiltonians.     

正负电子湮灭过程的核子激发态N*产生(英文)

目前,正负电子湮灭过程的核子激发态N*产生的实验数据主要来自于粲偶素能区。粲偶素衰变到核子激发态过程类似于其类时电磁形状因子测量过程,正反粲夸克短程湮灭提供了近乎于点源的胶子强子化过程。与γN,eN,πN反应互补,这一新的N*产生源具有同位旋和低自旋筛选的优势。综述了正负电子湮灭过程的核子激发态N*产生的实验情况和相关的唯象进展,同时讨论未来发展的一些新方向,如正负电子湮灭过程的核子激发态N*产物的一些新来源等。Up to now, the N* production from e+e- annihilations has been studied only around charmonium region. Charmonium decays to N*s are analogous to (time-like) EM form factors in that the charm quark annihilation provides a nearly pointlike (ggg) current. Complementary to other sources, such as πN, eN and γN reactions, this new source for N* spectroscopy has a few advantages, such as an isospin filter and a low spin filter. The experimental results on N* from e+e- annihilations and their phenomenological implications are reviewed. Possible new sources on N* production from e+e- annihilations are discussed.     

不同E/cB值下同轴绝缘子闪络特性

基于磁场闪络抑制原理,研究了由回路电流产生的同轴自磁场对径向真空固体绝缘界面沿面闪络特性的影响规律。根据同轴结构电场E和磁场B的比值与半径无关、只与电路参数相关的特点,分别设计了E/cB（c为光速）为0.041,0.05,0.056和0.062的四种同轴电极结构,开展了有磁场和无磁场两种条件下电介质的真空沿面闪络实验研究。实验结果表明,在有利于磁场闪络抑制条件的自磁场位形下,真空沿面闪络耐压水平相比无磁场情况有明显提高,且比值E/cB越小闪络电压提高幅度越大。当E/cB比值为0.041时,沿面闪络电压可提高约1.3倍;而当自磁场位形反向时,沿面闪络电压相比于无磁场情况有所降低。     

Electrical and switching properties of the Se90Te10−xAgx (0?x?6) films

Amorphous Se₉₀Te_10−xAg_x (0?x?6) films are obtained by thermal evaporation technique under vacuum from the synthesized bulk materials on pyrographite and glass substrates. X-ray analysis shows the amorphous nature of the obtained films. The dc electrical conductivity was studied for different thicknesses (165-711 nm) as a function of temperature in the range (298-323 K) below the corresponding T_g for the studied films. The obtained results show that the conduction activation energy has a single value through the investigated range of temperature which can be explained in accordance with Mott and Davis model. The I-V characteristic curves for the film compositions are found to be typical for a memory switch. The mean value of the threshold voltage increases linearly with increasing film thickness (165-711 nm), while it decreases exponentially with increasing temperature in the investigated range for the studied compositions. The results are explained in accordance with the electrothermal model for the switching process. The effect of Ag on the studied parameters is also investigated.     

Photoluminescence of Eu-doped CaMgSi2xO6+2x (1.00?x?1.20) phosphors in UV-VUV region

Alkaline-earth silicate phosphors CaMgSi_2xO_6+2x:Eu²⁺ (1.00?x?1.20) were prepared by traditional solid-state reaction. The phosphors showed an intense blue emission centered around 453 nm, with both 254 and 147 nm excitations. The host absorption below 200 nm in the excitation spectra consisted of two bands around 160 and 190 nm. The band around 160 nm was ascertained to be associated with the SiO₄-tetrahedra and MgO₆-polyhedra, and that around 190 nm was due to the CaO₈-polyhedra or some impurities. The incorporation of excess Si of less than 15% would not lead to formation of impurities and the results indicated that an appropriate Si excess could improve the Photoluminescence (PL) intensity in both ultraviolet (UV) and vacuum ultraviolet (VUV) regions     

The Near-Infrared YΣ-XΠ Transition of CuSe

The near-infrared Y²Σ⁺-X²Π transition of the diatomic molecule CuSe was observed for the first time. A King-type carbon tube furnace was used to produce the gas phase of the CuSe molecules. The Fourier transform spectrometer associated with the National Solar Observatory, Kitt Peak, Arizona was used to record the molecular emission spectrum in the region 9850-12 400 cm⁻¹. A vibronic analysis and comparisons of the spin-orbit constant and the ²Σ⁺ transition energy to those for related isovalent molecules are presented.     

The pure rotational spectrum of TiS (XΔr) at submillimeter wavelengths

The pure rotational spectrum of TiS in its X³Δ_r ground state has been measured using millimeter-wave direct-absorption techniques in the frequency range of 313-425 GHz. This free radical was created by the reaction of titanium vapor, produced in a high-temperature Broida-type oven, with H₂S. Eight to ten rotational transitions were recorded for the main titanium isotopologue, ⁴⁸TiS, in the v = 0 and v = 1 levels, as well as for the v = 0 state of ⁴⁶TiS, observed in natural abundance (⁴⁸Ti:⁴⁶Ti = 74:8). All three Ω components were observed in almost every recorded transition, with no evidence for lambda-doubling. The data were fit with a Hund’s case(a) Hamiltonian, and rotational, spin-orbit, and spin-spin constants were determined, as well as equilibrium parameters for ⁴⁸TiS. Relatively few fine structure parameters were needed for the analysis of TiS (A, A_D, and λ), unlike other 3d metal species. The rotational pattern of the three fine structure components suggests the presence of a nearby excited ¹Δ state, lying ∼3000 cm⁻¹ higher in energy. From the equilibrium parameters, the dissociation energy for TiS was estimated to be ∼5.1 eV, in reasonable agreement with past thermochemical data.