密度泛函理论研究MgnOn(n=2—8)团簇的结构和电子性质

采用密度泛函理论中的广义梯度近似对Mg_nO_n(n=2—8)团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算.结果表明,当n=2,3时,团簇的最低能量结构是平面结构;当n≥4时, 团簇的最低能量结构可以看成是由Mg₂O₂和Mg₃O₃单元组成的三维结构.O—Mg—O的钝角和较多的电荷转移对团簇的稳定性 关键词： nO_n团簇')" href="#">Mg_nO_n团簇 几何结构 电子性质     

Estimates of the number of quantal bound states in one and three dimensions

Using the relation between the number of bound states and the number of zeros of the radial eigen-functionψ(r), or equivalently, that ofφ(r)=rψ(r) in the range 0⩽r⩽∞, the upper bounds on the number of bound states generated by potentialV(r) in different angular momentum channels are obtained in three dimension. Using a similar procedure, the upper bound on the number of bound states in one dimension is also deduced. The analysis is restricted to a class of potentials for whichE=0 is the threshold. By taking a number of specific examples, it is demonstrated that both in one and three dimensions, the estimate of the upper bound obtained by this procedure is very close to or equal to the exact number of bound states. The correlation of the present method with the Levison’s theorem and WKB approximation is discussed.     

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).     

The Number of Open Paths in an Oriented <Emphasis Type="Italic">ρ</Emphasis>-Percolation Model

We study the asymptotic properties of the number of open paths of length n in an oriented ρ-percolation model. We show that this number is e ^{n α(ρ)(1+o(1))} as n→∞. The exponent α is deterministic, it can be expressed in terms of the free energy of a polymer model, and it can be explicitly computed in some range of the parameters. Moreover, in a restricted range of the parameters, we even show that the number of such paths is n ^−1/2 We ^{n α(ρ)}(1+o(1)) for some nondegenerate random variable W. We build on connections with the model of directed polymers in random environment, and we use techniques and results developed in this context.     

Oscillator rule of the trap activation energies in NaCl crystals

The energy spectra of traps in NaCl crystals have been studied in detail by the method of thermoluminescence. Crystals of NaCl were undoped but treated thermally in different ways. The activation energies of traps form a single oscillator series, E _n =ℏω _TL (n+1/2), ℏω _TL =903 cm^-1. Contrary to other previously studied crystals with complex lattices, the corresponding line ℏω _Ram =ℏω _TL was not found in Raman spectra of NaCl. It is assumed that the oscillator rule is governed by the polaron nature of traps. The trap activation energy is determined by the vibration level from which the transition of the charge carrier to the excited luminescence centre is made possible and depends on the distance between these centres.     

Group theoretical aspects ofU B(6) ⊗U F(20) symmetry limits of IBFM related to theU B(5) andO B(6) limits of IBM

TheU ^B(6)⊗U ^F(20) Bose-Fermi dynamical symmetry of interacting boson-fermion model arises when the odd nucleon occupies single particle orbits withj=1/2, 3/2, 5/2, and 7/2. The subgroup structures ofU ^B(6)⊗U ^F(20) related to theU ^B(5) andO ^B(6) limits of sdIBM (U ^B(6)) are analysed. Broadly speaking,U ^B(6)⊗U ^F(20) admitsU ^BF(5)⊗U _s ^F (4), Spin^BF(5)⊗U _k ^F (5) andU ^BF(5)⊗U _s ^F (2) limits withU ^B(5) core and Spin^BF(6),O ^BF(5)⊗U _s ^F (4), Spin^BF(6)⊗U _k ^F (5) andO ^BF(6)⊗U _s ^F (2) limits withO ^B(6) core respectively. For each of these seven symmetry limits, group chains, quantum numbers labelling the basis states, generators and Casimir operators for the various subgroups and energy formulas are given. Recoupling coefficients (reduced Wigner coefficients) for constructing wavefunctions of low-lying states are tabulated and these will allow (together with sdIBMU ^B(5) andO ^B(6) limit results) one to calculateB(E2)’s,B(M1)’s, one and two nucleon transfer strengths etc. in the seven symmetry limits. Experimental examples for theU ^B(6)⊗U ^F(20) symmetry limits are briefly discussed.     

Testing two versions of lattice gauge theory: Creutz ratios inU(1)3

In our simplicial version of lattice gauge theory, we approximate Euclidean path integrals by tiling space-time with simplexes and by linearly interpolating the fields throughout each simplex from their values at the vertices. We compare this method with Wilson's lattice gauge theory forU(1) in three dimensions. As a standard of comparison, we compute the exact values of Creutz ratios of Wilson loops in the continuum theory. Monte Carlo computations using the simplicial method give Creutz ratios within a few percent of the exact values for reasonably sized loop atβ=1, 2, and 10. Similar computations using Wilson's method give ratios that typically differ from the exact values by factors of 2 or more for 1⩽β⩽3.5 and that have the wrongβ dependence. The better accuracy of the simplicial method is due to its use of the action and domain of integration of the exact theory, unaltered apart from the granularity of the simplicial lattice. We also present data on the action density and the mass gap. Research supported by the U.S. epartment of Energy under grant DE-FG04-84ER40166.     

Transition energy and dipole oscillator strength of 1s23d- 1s2nf transitions for Sc18+ ion

The transition energies of the 1s²3d-1s² nf (4⩽n⩽9) transitions and fine structure splittings of 1s² nf (n⩽9) states for Sc¹⁸⁺ ion are calculated with the full-core plus correlation method. The quantum defect of 1s² nf series is determined by the single-channel quantum defect theory. The energies of any highly excited states with n⩾10 for this series can be reliably predicted using the quantum defect as function of energy. Three alternative forms of the dipole oscillator strengths for the 1s²3d-1s² nf (n⩽9) transitions of Sc¹⁸⁺ ion are calculated with the transition energies and wave functions obtained above. Combining the quantum defect theory with the discrete oscillator strengths, the discrete oscillator strengths for 1s²3d-1s² nf (n > 9) transitions and the oscillator strengths densities corresponding to the bound-free transitions are obtained. __________ Translated from Chinese Journal of Atomic and Molecular Physics, 2005, 22(4) (in Chinese)     

q-Gaussian approximants mimic non-extensive statistical-mechanical expectation for many-body probabilistic model with long-range correlations

We study a strictly scale-invariant probabilistic N-body model with symmetric, uniform, identically distributed random variables. Correlations are induced through a transformation of a multivariate Gaussian distribution with covariance matrix decaying out from the unit diagonal, as ρ/r ^α for r =1, 2, ..., N-1, where r indicates displacement from the diagonal and where 0 ⩽ ρ ⩽ 1 and α ⩾ 0. We show numerically that the sum of the N dependent random variables is well modeled by a compact support q-Gaussian distribution. In the particular case of α = 0 we obtain q = (1-5/3 ρ) / (1- ρ), a result validated analytically in a recent paper by Hilhorst and Schehr. Our present results with these q-Gaussian approximants precisely mimic the behavior expected in the frame of non-extensive statistical mechanics. The fact that the N → ∞ limiting distributions are not exactly, but only approximately, q-Gaussians suggests that the present system is not exactly, but only approximately, q-independent in the sense of the q-generalized central limit theorem of Umarov, Steinberg and Tsallis. Short range interaction (α > 1) and long range interactions (α < 1) are discussed. Fitted parameters are obtained via a Method of Moments approach. Simple mechanisms which lead to the production of q-Gaussians, such as mixing, are discussed.      

Super Universality of the Quantum Hall Effect and the?“Large N Picture” of the ? Angle

It is shown that the “massless chiral edge excitations” are an integral and universal aspect of the low energy dynamics of the ϑ vacuum that has historically gone unnoticed. Within the SU(M+N)/S(U(M)×U(N)) non-linear sigma model we introduce an effective theory of “edge excitations” that fundamentally explains the quantum Hall effect. In sharp contrast to the common beliefs in the field our results indicate that this macroscopic quantization phenomenon is, in fact, a super universal strong coupling feature of the ϑ angle with the replica limit M=N=0 only playing a role of secondary importance. To demonstrate super universality we revisit the large N expansion of the CP ^N−1 model. We obtain, for the first time, explicit scaling results for the quantum Hall effect including quantum criticality of the quantum Hall plateau transition. Consequently a scaling diagram is obtained describing the cross-over between the weak coupling “instanton phase” and the strong coupling “quantum Hall phase” of the large N theory. Our results are in accordance with the “instanton picture” of the ϑ angle but fundamentally invalidate all the ideas, expectations and conjectures that are based on the historical “large N picture.”     

Wavelength and oscillator strength of dipole transition 1s<Superscript>2</Superscript>2p—1s<Superscript>2</Superscript><Emphasis Type="Italic">n</Emphasis>d for Mn<Superscript>22+</Superscript> ion

The transition energies, wavelengths and dipole oscillator strengths of 1s²2p—1s² nd (3⩽n⩽9) for Mn²²⁺ ion are calculated. The fine structure splittings of 1s² nd (n</9) states for this ion are also evaluated. In calculating energy, the higher-order relativistic contribution is estimated under a hydrogenic approximation. The quantum defect of Rydberg series 1s² nd is determined according to the quantum defect theory. The results obtained in this paper excellently agree with the experimental data available in literatures. Supported by the National Natural Science Foundation of China (Grant No. 10774063)     

(HMgN3)n(n=1–5)团簇结构与性质的密度泛函理论研究

利用密度泛函理论在B3LYP/6-311G^*水平上对叠氮化合物(HMgN₃)_n(n=1–5)团簇各种可能构型进行了几何优化,预测了各团簇的最稳定结构. 并对最稳定结构的成键特性、电荷分布、振动特性及稳定性进行理论研究. 结果表明:HMgN₃团簇最稳定结构为直线型;(HMgN₃)_n(n=2,5)团簇最稳定结构为叠氮基中N原子和金属原子相连构成Mg–N–Mg结构;(HMgN₃)_n(n=3,4)团簇最稳定结构为叠氮基与Mg原子相互链接形成的环状结构. 团簇最稳定结构中金属Mg原子均显示正电性,H原子均显示负电性,叠氮基中间的N原子显示正电性、两端的N原子显示负电性,且与Mg原子直接作用的N原子负电性更强. Mg–N键和Mg–H键为典型的离子键,叠氮基内N原子之间是共价键. 团簇最稳定结构的红外光谱分为三部分,其最强振动峰均位于2258–2347 cm^-1,振动模式为叠氮基中N–N键的反对称伸缩振动. 叠氮基在团簇和晶体中结构不变,始终以直线型存在. 稳定性分析显示,(HMgN₃)₃团簇相对于其他团簇更为稳定. 关键词： 3)_n(n=1–5)团簇')" href="#">(HMgN₃)_n(n=1–5)团簇 叠氮基 密度泛函理论 结构与性质     

Measurement ofL-shell photoelectric cross-sections in lower intermediateZ elements at 6 keV

L-shell photoelectric cross-sections have been measured at 6 keV for eight elements in the range 40⩽Z⩽53. The measurements agree with theoretical calculations.     

μSR in oxygen deficient YBa2Cu3O x (6.5⩽x⩽7.0)

A systematic μSR study of the local magnetic field distribution in a series of oxygen deficient YBa₂Cu₃O _x samples with 6.5⩽x⩽7.0 is reported. Special attention was given to perform the experiments under the same conditions, so that the oxygen content of the measured samples was the only parameter varied. The behavior of the depolarization rate σ as a function of the oxygen contentx was found to have strong similarities with the behavior of the critical temperatureT _c as a function ofx. In particular, two step-like increases of σ were observed abovex=6.7 and 6.9. The temperature dependence of the normalized depolarization rate σ(T)/σ(0) is well described by the two-fluid model forx⩾6.781(1) and clearly deviates from this behavior forx⩽6.704(1). Our results are compared to those obtained by other groups.     

Conductivity and water uptake of Sr4(Sr2Nb2)O11·nH2O and Sr4(Sr2Ta2)O11·nH2O

The hydrated oxygen deficient complex perovskite-related materials Sr₄(Sr₂Nb₂)O₁₁·nH₂O and Sr₄(Sr₂Ta₂)O₁₁·nH₂O were studied at high water vapour pressures over a large temperature range by electrical conductivity measurements, thermogravimetry (TG), and X-ray powder diffraction (XRPD). In humid atmospheres both materials are known to exhibit protonic conductivity below dehydration temperatures, with peak-shaped maxima at about 500 °C. In this work we show that the peaks expand to plateaus of high conductivity from 500 to 700 °C at a water vapour pressure of 1 atm. However, in situ synchrotron XRPD of Sr₄(Sr₂Nb₂)O₁₁·nH₂O as a function of temperature shows that these observations are in fact coincident with melting and dehydration of a secondary phase Sr(OH)₂. The stability of Sr₄(Sr₂Nb₂)O₁₁·nH₂O and Sr₄(Sr₂Ta₂)O₁₁·nH₂O in humid atmospheres is thus insufficient, causing decomposition into perovskites with lower Sr content and SrO/Sr(OH)₂ secondary phases. This, in turn, rationalizes the observation of peaks and plateaus in the conductivity of these materials.     

WnNim(n+m=8)团簇结构与电子性质的理论研究

采用密度泛函理论(DFT)中的B3LYP方法,在Lanl2dz基组水平上对W_nNi_m(n+m=8)团簇的各种可能构型进行了几何参数全优化,得到了它们的基态构型;并对基态构型的平均结合能、Wiberg键级(WBI)、磁学性质、NBO进行了分析,结果表明:团簇随着W原子数的增多,稳定性增强,n≥5时,结构中都含有纯钨团簇的结构基元;W-W键级高于W-Ni键和Ni-Ni键;W₅Ni₃,W₆Ni₂团簇发生了"磁矩猝灭"的现象;在W,Ni原子内部,轨道电荷发生了转移,产生了"轨道杂化"现象,W,Ni原子之间也发生了电荷转移形成了较强的化学键. 关键词： nNi_m(n+m=8)团簇')" href="#">W_nNi_m(n+m=8)团簇 几何结构 电子性质 密度泛函理论     

Structural studies and T c dependence in La2−x Dy x Ca y Ba2Cu4+y O z type mixed oxide superconductors

A new series of mixed oxide superconductors with the stoichiometric composition La_2−x Dy _x Ca _y Ba₂Cu_4+y O _z (x=0.0 − 0.5, y=2x) has been studied for structural and superconductiong properties. Our earlier studies on La_2−x (Y/Er) _x Ca _y Ba₂Cu_4+y O _z series, show a strong dependence of T _c on hole concentration (p _sh). In the present work, the results of the analysis of the neutron diffraction measurements at room temprerature on x=0.3 and 0.5 samples are reported. It is interesting to know that Ca substitutes for both La and Ba site with concomitant displacement of La onto Ba site. Superconductivity studies show that maximum T _c is obtained for x=0.5, y=1.0 sample (T _c ∼ 75 K), for La_1.5Dy_0.5Ca₁Ba₂Cu₅O _z (La-2125).     

Scaling of cross-sections for asymmetric (e, 3e) process on helium-like ions by fast electrons

An approximate simple scaling law is obtained for asymmetric (e, 3e) process on helium-like ions for double ionization by fast electrons. It is based on the equation (Z ^′3π) exp[-Z(r₁ + r₂)],Z′ = Z – (5/16) for ground state wave function of helium-like ions and Z^′2 scaling of energies. The scaling law is found to work very well if the lower energy electron is ejected along the momentum transfer direction and the other one is ejected in the opposite direction. It also works quite well if this electron is ejected within about 90° of the momentum transfer direction with the other electron going in the opposite direction. The scaling law becomes increasingly accurate as the target nuclear charge and the energy increase.     

The β function,scaling, and improved action forSU(3) lattice gauge theory

We present a detailed analysis of the nonperturbativeβ function along the Wilson axis for theSU(3) pure gauge theory using the Monte Carlo renormalization group method. The scaling behavior of the string tension, the deconfinement transition temperature, and the O⁺⁺ glueball mass obtained from published data is compared. The results show that there is no asymptotic scaling forK _F=(6/g ²)<6.1. We also estimate the renormalized action generated by the √3 block transformation for use in future calculations.     

New line of thermodynamic phase transitions on the x-T diagram of a dilute Heisenberg system with short-range interactions Li0.5Fe2.5−x GaxO4

It is established on the basis of an investigation of the temperature dependences of the saturation magnetization σ_S(T) and the magnetic contribution to the specific heat C _m(T) that in the reentrant region of the x-T diagram (0.9⩽x⩽1.5) of dilute iron spinels Li_0.5Fe_{2.5− x} Ga_xO₄ there exists between the line of Curie points T _C(x) and the line of freezing temperatures T _f(x) another line of first-order phase transitions T ₁(x) to a noncollinear ferrimagnetic phase: T _C(x)⩽T ₁(x)⩽T _f(x). Pis’ma Zh. éksp. Teor. Fiz. 67, No. 5, 329–333 (10 March 1998)