Microscopic study of low-lying yrast spectra in <Superscript>100–108</Superscript>Mo isotopes

Variation-after-projection (VAP) calculations in conjunction with Hartree-Bogoliubov (HB) ansatz have been carried out for A=100−108 molybdenum (Mo) isotopes. In this framework, the yrast spectra with J _max ^π ≥10⁺, B(E2) transition probabilities, quadrupole (β₂) and hexadecapole (β₄) deformation parameters, moment of inertia (I) and square of cranking frequency (ω²) for even-even Mo isotopes have been obtained. The results of the calculation give an indication that it is important to include the hexadecapole-hexadecapole component of the two-body interaction for obtaining various nuclear structure quantities in these Mo isotopes.     

Theoretical study of the electronic structure of a tetragonal chromium(III) complex

The low-temperature single-crystal polarized absorption and the luminescence spectra of Cs₂[CrCl₂(H₂O)₄]Cl₃ are theoretically analyzed in order to determine the electronic structure of the trans-[CrCl₂(H₂O)₄]⁺ complex. This study, based on the Racah theory, leads to a good agreement between the theoretical and experimental energy levels. The electronic-exited state ⁴T_2g(O_h) is split into ⁴E_g and ⁴B_2g components due to the lowering of the symmetry from O_h to D_4h. The polarized absorption spectrum and the theoretical energies show that the ⁴E_g(D_4h) state is lower in energy than the ⁴B_2g(D_4h) state. The resolved vibronic structure in the luminescence spectrum reveals a progression in a non-totally symmetric b_1g mode, a manifestation of a Jahn-Teller effect in the emitting state ⁴T_2g(O_h). Both Jahn-Teller and spin-orbit coupling in the orbitally degenerated ⁴E_g(D_4h) state are necessary to account for the spectroscopic observations.     

Doppler-free two-photon absorption spectroscopy of trans-glyoxal under magnetic fields up to 6T

In order to measure the Doppler-free two-photon absorption (DFTPA) spectrum in the presence of a strong magnetic field, a sample cell placed in an optical resonator was installed at the centre of the bore of a superconducting magnet capable of generating a magnetic field of up to 6T. Changes in spectra of the A ¹A_u ← X ¹A_g transition of trans-glyoxal were measured as a function of magnetic field strength. Level crossings induced by Zeeman energy shifts were observed. The perturbing level, which shows hyperfine splitting, was identified as the ³A_u(nπ?) state, because the hyperfine splitting is small in the ³B_u(^ππ?) state and large in the ³A_u(nπ?) state. The perturbation between the A ¹A_u(nπ?) and ³A_u(nπ?) states was shown to take place by either vibronic interaction or Zeeman interaction between the ³A_u(nπ?) state and the ³B_u(ππ?) component mixed to the A ¹A_u(nπ?) state by spin-orbit interaction. The magnetic moment of the A ¹A_u state was determined to be approximately 0.0028μ_B, and the magnitude of the mixing coefficients 〈1 ³B_u|H _so|1 ¹A_u〉/[E(1 ¹A_u) ? E(1 ³B_u)] was evaluated to be 0.026.     

LARGE-SCALE PATHOLOGY OF UNIVERSES WITH VII0×VIII ISOMETRIES

The goal of this paper is to show somewhat unexpected globally pathologic properties in universes described by a class of static planary symmetric exact solutions with G ₆-group of motion. In order to achieve this aim, the Killing vectors, the null geodesics and the Penrose diagrams corresponding to different expressions of g ₄₄=–e ^2f(z), with f(z) solutions of Einstein's equations, have been employed. Finally, woking in a particular gauge, we focus on the behaviour of the radiating electromagnetic modes and derive the observable components of E and B and the expressions of the essential component of the Umov-Poynting vector.     

The magnetic properties of diluted CoFe2O4 nanomaterials

The magnetic properties of （Cox Fe1-x）A （Zn1-x Fe1＋x）B O4 are studied using mean-field theory and the probability distribution law to obtain the saturation magnetization, the coercive field, the critical temperature, and the exchange interactions with different values of D （nm） and x. High-temperature series expansions （HTSEs） combined with the Pade approximant are used to calculate the critical temperature of （CoxFe1-x）A（Znl-xFe1＋x）BO4, and the critical exponent associated with magnetic susceptibility is obtained.     

Exciton transitions in photoluminescence spectra of AIAs/GaAs superlattices

Conclusions The studies performed here have shown that the superlattice samples studied exhibit photoluminescence spectra which agree with the Kronig-Penney model, although in calculating the energies of the radiative transitions it is necessary to take into account the binding energy of the excitons,E _B. Due to the exciton—phonon interaction, the 1HH peak breaks up on the long wavelength side into a Poisson distribution. The energy of the LO phonon so determined is 34 meV. Bands due toD ⁰-A ⁰ andD ⁰X transitions, caused by remaining low-level impurities in the GaAs crystals are also observed. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 61, Nos. 3–4, pp. 241–245, September–October, 1994.     

Probing the structural,bonding, electronic and magnetic properties of transition–metal borazine systems: Co m (borazine) n (m = 1, 2; n = 1–3)

ABSTRACT

The geometrical structures of neutral and anionic Co _m (borazine) _n (m?=?1, 2; n?=?1–3) complexes have been determined by using density functional theory. The results indicate that most of the ground state structures for the complexes are similar to those of Co _m (benzene) _n , which might because borazine is isoelectronic and isostructural to benzene. The frontier molecular orbitals (FMOs) analyses show that their FMOs mainly arise from the 3d/4s electrons of cobalt atoms and the weak π-cloud of borazine molecule. Furthermore, the magnetic moments of complexes were studied and the results revealed that the Co atoms carry most of the magnetic moments. Comparing with the magnetic moment of a free Co atom (3.0μ_B), the magnetic moments of Co atom in most of Co _m (borazine) _n ^0/- complexes are significantly reduced and even quenched except that the Co(borazine) remains unchanged. More importantly, there is a transition FM-to-AFM between neutral and anionic Co₂(borazine)₂. Finally, natural population analyses were performed to insightfully explore the reliable electronic structure properties.     

Co(S1-xSex)2系统中的铁磁量子相变

针对Co(S_1-xSe_x)₂系统在x=0.11附近发生的铁磁金属到顺磁金属相变,制备了一系列不同Se替代浓度的多晶样品.通过对其结构和电阻率-温度ρ(T)关系的系统观测,结果发现,样品铁磁相变温度T_C随着Se替代浓度x值的增加,以(1-x)^1/2关系单调下降,其二级铁磁相变转变为一级相变 关键词： 量子相变 自旋量子涨落 1-xSe_x)₂')" href="#">Co(S_1-xSe_x)₂     

The analytical potential energy function of flue gas SO2（X1A1）

The equilibrium structure of flue gas SO2 is optimized using the density functional theory （DFT）/B3P86 method and CC-PV5Z basis. The result shows that it has a bent （C2v, X1A1） ground state structure with an angle of 119.1184°. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics （AMIIS）, the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and 02 are fitted by the modified Murrell-Sorbie＋c6 （M-S＋c6） potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 （X1A1） molecule is derived using the many-body expansion theory. The contour liues are constructed, which show the static properties of SO2 （XIA1）, such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.     

NO2分子的光学-光学双色双共振多光子离化谱

以Nd:YAG激光器的二倍频输出光为抽运光,其三倍频输出抽运的光学参量发生/放大器输出光为探测光,利用光学-光学双色双共振多光子离化光谱技术(OODR-MPI),获得了NO₂分子在605—675nm探测光波长范围内的多光子离化激发谱. 通过对NO₂分子离化机理的分析,确定了在此波长区间,NO₂分子经1+3+1双共振多光子过程离化,离化通道为NO₂(X²A₁)hν 关键词： 2')" href="#">NO₂ 光学-光学双共振多光子离化谱 里德伯态 分子常数     

On the unusual properties of the 282 keV state in <Superscript>135</Superscript>Sb

Recently the first excited state in ¹³⁵Sb has been observed at the unexpectedly low excitation energy of only 282keV and interpreted as mainly d _5/2 proton coupled to the ¹³⁴Sn core. Based on theoretical considerations it was suggested that its low excitation energy is related to a relative shift of the proton d _5/2 and g _7/2 orbits induced by the neutron excess. We have measured the lifetime of the 282keV state by the advanced time-delayed βγγ(t) method. The measured half-life, T _1/2 = 6.1(4)ns, yields exceptionally low limits of B(M1;5/2₁ ⁺→7/2₁ ⁺)≤3.0×10^-4 μ ² _N and B(E2;5/2₁ ⁺→7/2₁ ⁺)≤54e ² fm ⁴. These strongly hindered M1 and slow E2 transition rates are similar to those for the transition de-populating the first excited state at 405keV in ²¹¹Bi. Results of shell model calculations with realistic interactions are presented. The M1 decay rate was found to be extremely sensistive both to the wave function and to the M1 effective operator.     

三明治结构Tan(B3N3H6)n+1 团簇的磁性和量子输运性质

利用密度泛函理论和非平衡格林函数方法, 本文对小尺寸团簇Ta_n(B₃N₃H₆)_n+1 (n ≤ 4)的磁性和量子输运性质进行了系统的研究. 计算结果表明, 此类体系采用三明治结构作为其基态并且具有较高的稳定性. 体系的磁矩随团簇尺寸的增大而线性增大. 当把Ta_n(B₃N₃H₆)_n+1团簇耦合到Au电极上时, 形成的Au-Ta_n(B₃N₃H₆)_n+1-Au体系在有限偏压下展示出了较强的自旋过滤能力, 因而可以被看做是一类新型的低维自旋过滤器.     

Magnetotransport of the low-carrier density one-dimensional S=1/2 antiferromagnet Yb4As3

The transport properties of the semimetallic quasi-one-dimensional S=1/2 antiferromagnet Yb₄As₃ have been studied by performing low-temperature (T≥0.02 K) and high magneticfield (B≤60 T) measurements of the electrical resistivity ρ(T, B). For T ≿ 2 K a ‘heavy-fermion’-like behavior Δρ(T)=AT ² with huge and nearly field-independent coefficient A ≈ 3 μΩ cm/K² is observed, whereas at lower temperatures ρ(T) deviates from this behavior and slightly increases to the lowest T. In B>0 and T ≾ 6 K the resistivity shows an anomalous magnetic-history dependence together with an unusual relaxation behavior. In the isothermal resistivity Shubnikov-de Haas (SdH) oscillations, arising from a low-density system of mobile As-4p holes, with a frequency of 25 T have been recorded. From the T- and B-dependence of the SdH oscillations an effective carrier mass of (0.275±0.005)m ₀ and a charge-carrier mean-free path of 215 ? are determined. Furthermore, in B≥15 T, the system is near the quantum limit and spin-splitting effects are observed.     

Improved (1s)<Superscript>2</Superscript> variational model for helium

The ground-state energy of neutral helium is estimated variationally with a trial wavefunction of the form ϕ≈e ^−γ(rA/a _o)ⁿe^−γ(rB/a _o)ⁿ. This model represents a modification of traditional textbook examinations of this problem via inclusion of the power “n” as a second nonlinear variational parameter in addition to the usual effective nuclear charge γ and leads to an upper-limit on the ground state energy of −2.86107 E _h (E _h =1 hartree) in comparison with the traditional (n=1) result of −2.84766 E _h . This result represents a reduction of the percentage overestimate from the true ground-state energy (−2.90373 E _h ) of from 1.93 to 1.47. In comparison with the maximum accuracy obtainable from an uncorrelated trial wavefunction, −2.86168 E _h , the present trial wavefunction reduces the percentage overestimate from 0.49 (n=1) to 0.021. The optimum values of (n, γ) are determined to be ≈(0.897, 1.825).     

N2O+离子A2Σ+电子态高振动能级的转动结构分析

利用一束波长为36055nm的激光,通过(3+1)共振多光子电离方法制备纯净的且处于X²Π_1/2,3/2(000)态的N₂O⁺离子,用另一束激光激发所制备的离子到第一电子激发态A²Σ⁺的不同振动能级,然后解离,通过检测解离碎片NO⁺强度随光解光波长的变化,得到了转动分辨的N₂ 关键词： 2O⁺离子A²Σ⁺电子态')" href="#">N₂O⁺离子A²Σ⁺电子态 共振增强多光子电离 光解碎片激发光谱 光谱常数     

Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S

Geometries, excitation energies, dipole moments and dipole polarisability tensor components of the ground and four lowest excited states ³ B ₁, ¹ B ₁, ³ A ₂, ¹ A ₂ of the H₂O and H₂S molecules were calculated at the CASSCF, CASPT2, CCSD and CCSD(T) level of approximation. Vertical excitation and equilibrium transition energies of these states, having the Rydberg character, are reported too. Properties of both molecules in the ground and in low lying excited states are compared and discussed from the point of view of their molecular electronic structure. Upon excitation we observe dramatic changes of dipole moments and polarisabilities with respect to the ground state. We stress the change of the polarity of H₂O in all excited states accompanied by the enhancement of the dipole polarisability by an order of magnitude. Large, even if less pronounced, are changes of electric properties of H₂S in its excited states. Dipole moments and dipole polarisabilities of ³ B ₁, ¹ B ₁ states of H₂S and H₂O behave quite analogously in comparison to their respective ground state. The general pattern of properties for both molecules in their ³ A ₂ and ¹ A ₂ excited states is more different due to a pronounced participation of the sulphur d-orbitals in these states of the H₂S molecule.     

Spectral characterization and energy levels of Cr:Sc2(MoO4)3 crystal

This paper reports the spectral properties and energy levels of Cr³⁺:Sc₂(MoO₄)₃ crystal. The crystal field strength Dq, Racah parameter B and C were calculated to be 1408 cm⁻¹, 608 cm⁻¹ and 3054 cm⁻¹, respectively. The absorption cross sections σ_α of ⁴A₂→⁴T₁ and ⁴A₂→⁴T₂ transitions were 3.74×10⁻¹⁹ cm² at 499 nm and 3.21×10⁻¹⁹ cm² at 710 nm, respectively. The emission cross section σ_e was 375×10⁻²⁰ cm² at 880 nm. Cr³⁺:Sc₂(MoO₄)₃ crystal has a broad emission band with a broad FWHM of 176 nm (2179 cm⁻¹). Therefore, Cr³⁺:Sc₂(MoO₄)₃ crystal may be regarded as a potential tunable laser gain medium.     

Pressure- and photo-induced phase transition in mixed-valence gold complexes

The pressure- and photo-induced phase transition in mixed-valence gold complexes of Cs₂Au₂X₆ (X = Cl, Br, and I) has been investigated by means of the Raman scattering. The Raman-active Au-X stretching modes were deactivated by the pressure, which indicates a pressure-induced phase transition from the mixed-valence (MV) state to the single-valence (SV) state. The electronic phase diagrams of Cs₂Au₂X₆ (X = Cl and Br) as a function of pressure and temperature have been derived. A photoinduced phase transition from the MV state to the SV state has been found for Cs₂Au₂Br₆. The observed time behavior accompanying this phase transition is successfully interpreted by the Avrami model, indicating the three-dimensional character of the MV cluster growth.