ELECTRONIC STRUCTURE AND CRYSTALLINE ELECTRIC FIELD IN Rco5(R= Y, La, Ce, Pr, Nd, Sm, Gd, and Tb)

Self consistent charge and spin polarized local spin-density approximation functional theory calculations based on the discrete variational method have been performed for RCo₅(R=Y, La, Ce, Pr, Nd, Sm, Gd, and Tb) compounds. The partial density of states of the Pr atom in the PrCo₆Co₁₂ cluster is established to be strikingly similar to that of the Ce atom in the CeCo₆Co₁₂ cluster, supporting the suggestion that the Pr atom is valence fluctuating. The radii ＜r_4f＞ and ＜r₄f²＞ of the 4f electrons of the R atom from La to Tb, except Ce, show the lanthanide contraction. The crystalline electric field (CEF) parameter A⁰₂ at the R site is calculated using a real charge distribution ρ(R) in the cluster, except for Pr and Nd, and is in agreement with that evalu ated based on the single-ion model. This result shows that the CEF parameter A⁰₂ is mainly determined by the near electronic structure. There exists a hybridization in a certain degree between the light rare-earth R-4f and Co-3d orbitals in some single-electron-molecular-orbitals, which are n ear the Fermi energy level and occupied by electrons. For light rare-earths the R-4f electrons in R Co₆Co₁₂(R=Y, La, Ce, Pr, Nd, and Sm) clu sters are not localized entirely and a small amount of the R-4f electrons have itinerant properties.     

INVESTIGATION OF GROWTH CHARACTERISTICS OF MONOCRYSTALLINE C60 FILMS IN HELIUM GAS ENVIRONMENT

The growth characteristics of C₆₀ films were investigated in helium gas environment at pressures of 0, 2.667×10^-2 and 6.667×10^-2 Pa, respectively. X-ray diffraction results showed that perfectly (111) oriented monocrystalline C₆₀ films with large grains were successfully deposited on synthetic 1M phlogopite mica-fluorophlogopite (0Ol) plane at a substrate temperature of 160℃ when the helium gas pressure is 2.667×10^-2 Pa. The results indicated that under appropriate helium gas pressure, the energy change of C₆₀ molecules through collisions with helium atoms, and the decrease of the supersaturation of the vapor pressure in the vicinity of the substrate resulted in a quasi-thermodynamic equilibrium deposition system. As a result, well-structured monocrystalline C₆₀ films were deposited on (001) plane of the fluorophlogopite substrate.     

INFLUENCE OF IN-PLANE FIELD ON THE CRITICAL TEMPERATURE FOR THE BREAKDOWN OF VERTICAL BLOCH LINE CHAINS

The influence of in-plane field H_ip on the critical temperature T₀ for the breakdown of vertical Bloch line (VBL) chains of hard domains in garnet bubble films has been inves-tigated experimentally. It was found that T₀ can be significantly reduced by the increase of H_ip. Besides, the critical in-plane field H′_ip for the breakdown of VBL chains was measured as a function of temperature T for the same sample. As a result, the correlation between these two critical parameters, T₀ and H′_ip, was found. By introducing an effective in-plane field (H_ip)_e, the positive definiteness of the system of VBL pairs with two-dimemsional magnetization distribution was analyzed, giving rise to a theoretical expression of H′_ip(T): H′_ip(T) =|4πM_sQ(a₀+a₁Q +a₂Q²+a₃Q³+ a₄Q⁴)|^T_(T0(Hip=0)), where a_i are constants. It agrees well with the experiments.     

异氰酸分子NH(a1Δ)+CO(X1Σ+)通道在193nm的离子成像光解动力学研究

The photodissociation dynamics of isocyanic acid (HNCO) has been studied by the timesliced velocity map ion imaging technique at 193 nm. The NH(a¹Δ) products were measured via (2+1) resonance enhanced multiphoton ionization. Images have been accumulated for the NH(a¹Δ) rotational states in the ground and vibrational excited state (v=0 and 1). The center-of-mass translational energy distribution derived from the NH(a¹Δ) images implies that the CO vibrational distributions are inverted for most of the measured ¹NH(v|j) internal states. The anisotropic product angular distribution observed indicates a rapid dissociation process for the N-C bond cleavage. A bimodal rotational state distribution of CO(v) has been observed, this result implies that isocyanic acid dissociates in the S₁ state in two different pathways.     

On kaonic hydrogen. Phenomenological quantum field theoretic model revisited

We argue that due to isospin and U-spin invariance of strong low-energy interactions the S-wave scattering lengths a ⁰ ₀ and a ¹ ₀ of ˉN scattering with isospin I = 0 and I = 1 satisfy the low-energy theorem a ⁰ ₀ +3a ¹ ₀ = 0 valid to leading order in chiral expansion. In the model of strong low-energy ˉN interactions at threshold (Eur. Phys. J. A 21, 11 (2004)) we revisit the contribution of the Σ(1750) resonance, which does not saturate the low-energy theorem a ⁰ ₀ +3a ¹ ₀ = 0, and replace it by the baryon background with properties of an SU(3) octet. We calculate the S-wave scattering amplitudes of K^-N and K^-d scattering at threshold. We calculate the energy level displacements of the ground states of kaonic hydrogen and deuterium. The result obtained for kaonic hydrogen agrees well with recent experimental data by the DEAR Collaboration. We analyse the cross-sections for elastic and inelastic K^-p scattering for laboratory momenta 70MeV/c < p _K < 150MeV/c of the incident K^--meson. The theoretical results agree with the available experimental data within two standard deviations.     

Theoretical study of stereodynamics for the reaction O(3P) +D2 (v=0, j=0) to OD+D and isotope effect

Quasi-classical trajectory (QCT) calculations have been performed to study the product polarization behaviours in the reaction O(³P) + D₂ (v= 0, j= 0)→OD + D. By running trajectories on the ³A′ and ³A″ potential energy surfaces (PESs), vector correlations such as the distributions of the polarization-dependent differential cross sections (PDDCSs), the angular distributions of P(θ_r) and P(ø_r) are presented. Isotope effect is discussed in this work by a comprehensive comparison with the reaction O(³P) + H₂ (v= 0, j= 0) → H + H. Common characteristics as well as differences are discussed in product alignment and orientation for the two reactions. The isotope mass effect differs on the two potential energy surfaces: the isotope mass effect has stronger influence on P(θ_r) and PDDCSs of the ³A′ PES while the opposite on P(ø_r) of the ³A″ potential energy surface.     

Hartree-Fock variational bounds for ground state energy of chargeless fermions with finite magnetic moment in the presence of a hard core potential: A stable ferromagnetic state

We use different determinantal Hartree-Fock (HF) wave functions to calculate true variational upper bounds for the ground state energy of N spin-half fermions in volume V ₀, with mass m, electric charge zero, and magnetic moment μ, interacting through magnetic dipole-dipole interaction. We find that at high densities when the average interparticle distance r ₀ becomes small compared to the magnetic length r _m ≡ 2mμ²/ħ², a ferromagnetic state with spheroidal occupation function n _↑(), involving quadrupolar deformation, gives a lower upper bound compared to the variational energy for the uniform paramagnetic state or for the state with dipolar deformation. This system is unstable towards infinite density collapse, but we show explicitly that a suitable short-range repulsive (hard core) interaction of strength U ₀ and range a can stop this collapse. The existence of a stable equilibrium high density ferromagnetic state with spheroidal occupation function is possible as long as the ratio of coupling constants Γ_cm ≡ (U ₀ a ³/μ²) is not very small compared to 1.      

Theoretical study of structure and analytic potential energy function for the ground state of PO2 molecule

In this paper, the energy, the equilibrium geometry, and the harmonic frequency of the ground electronic state of PO₂ are computed using B3LYP, B3P86, CCSD(T), and QCISD(T) methods in conjunction with 6-311++G(3df, 3pd) and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311++G(3df, 3pd) method can give better energy calculation results for the PO₂ molecule. It is shown that the ground state of the PO₂ molecule has C_2v symmetry and its ground electronic state is X²A₁. The equilibrium parameters of the structure are R_P-O=0.1465 nm, d=19.218 eV. The bent vibrational frequency ν₁=386 cm^-1, the symmetric stretching frequency ν₂=1095 cm^-1, and the asymmetric stretching frequency ν₃=1333 cm^-1 are obtained. On the basis of atomic and molecular reaction statics, the reasonable dissociation limit for the ground state of the PO₂ molecule is determined. Then the analytic potential energy function of the PO₂ molecule is first derived by using the many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO₂ molecule.     

丙烷与O(3P)反应机理和动力学的理论研究

The reaction of C₃H₈+O(³P)→C₃H₇+OH is investigated using ab initio calculation and dynamical methods. Electronic structure calculations for all stationary points are obtained using a dual-level strategy. The geometry optimization is performed using the unrestricted second-order Møller-Plesset perturbation method and the single-point energy is computed using the coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations method. Results indicate that the main reaction channel is C₃H₈+O(³P)→i-C₃H₇+OH. Based upon the ab initio data, thermal rate constants are calculated using the variational transition state theory method with the temperature ranging from 298 K to 1000 K. These calculated rate constants are in better agreement with experiments than those reported in previous theoretical studies, and the branching ratios of the reaction are also calculated in the present work. Furthermore, the isotope effects of the title reaction are calculated and discussed. The present work reveals the reaction mechanism of hydrogen-abstraction from propane involving reaction channel competitions is helpful for the under-standing of propane combustion.     

Multiferroic properties of solben gel derived Bi5Fe1-xCoxTi3O15 thin films

Co-doped Bi₅FeTi₃O₁₅ thin films (BFCT-x, Bi₅Fe_1-xCo_xTi₃O₁₅) were prepared using a sol—gel technique. XRD patterns confirm their single phase Aurivillius structure, and the corresponding powder Rietveld analysis indicates the change of space group around x=0.12. The magnetic hysteresis loops are obtained and ferromagnetism is therefore confirmed in BFCT-x thin films. The remanent magnetization (M_r) first increases and reaches the maximum value of 0.42 emu/cm³ at x=0.12 due to the possible Fe³⁺—O—Co³⁺ ferromagnetic coupling. When x = 0.25, the M_r increases again because of the dominant Fe³⁺—O—Co³⁺ ferromagnetic coupling. The remanent polarization (2P_r) of BFCT-0.25 was measured to be as high as 62 μC/cm², a 75% increase when compared with the non-doped BFCT-0 films. The 2P_r remains almost unchanged after being subjected to 5.2 × 10⁹ read/write cycles. Greatly enhanced ferroelectric properties are considered to be associated with decreased leakage current density.     

Effect of Cr on hyperfine parameters in a-Fe-Cr-Si-B alloys

Mössbauer studies on a-Fe_80–xCr_xSi₈B₁₂ (x = 0,2,...12) at 5K have been reported. The average hyperfine field and width of P(H) distribution have been analysed by a model which assumes a random distribution of Cr atoms. On assumption that the hyperfine field distribution of Fe atom with r number of Cr nearest neighbours is given by a gaussian with a mean field H_r =H_o - rC₁ + r²C₂; C and C₂ being constants; broad features of Mössbauer spectra are explained.     

Sr-doping enhanced electrical transport and thermionic emission of single crystal 12CaO·7Al2O3 electride

Sr-doped single crystals (C_1-xS_x)12A7:e⁻ (x = 0, 0.01, 0.02, 0.03) were successfully fabricated by floating zone method. It is found that Sr-doping decreases the reduction time from 30 h to 20 h. The maximum emission current of (C_1-xS_x)12A7:e⁻ is greatly improved by 50% than that of the un-doped. The DFT calculations show Sr-doping in C12A7 contributed to the free O²⁻ in the cages spread out, leading to a short reduction time; increase the “window” between two adjacent cages that is conducive to the electrons in cages to escape. And the work function of the (C_1-xS_x)12A7:e⁻ is lower than that of C12A7:e⁻.     

Velocity modulation spectroscopy of molecular ions II: The millimeter/submillimeter-wave spectrum of TiF (XΦr)

The pure rotational spectrum of the molecular ion TiF⁺ in its ³Φ_r ground state has been measured in the range 327-542 GHz using millimeter-wave direct absorption techniques combined with velocity modulation spectroscopy. TiF⁺ was made in an AC discharge from a mixture of TiCl₄, F₂ in He, and argon. Ten transitions of this ion were recorded. In every transition, fluorine hyperfine interactions, as well as the fine structure splittings, were resolved. The fine structure pattern was found to be regular with almost equal spacing in frequency between the three spin components, in contrast to TiCl⁺, which is perturbed in the ground state. The data were fit with a case (a) Hamiltonian and rotational, fine structure, and hyperfine constants were determined. The bond length established for TiF⁺, r₀ = 1.7775 Å, was found to be shorter than that of TiF, r₀ = 1.8342 Å—also established from mm-wave data. The hyperfine parameters determined are consistent with a δ¹π¹ electron configuration with the electrons primarily located on the titanium nucleus. The nuclear spin-orbit constant a indicates that the unpaired electrons are closer to the fluorine nucleus in TiF⁺ relative to TiF, as expected with the decrease in bond length for the ion. The shorter bond distance is thought to arise from increased charge on the titanium nucleus as a result of a Ti²⁺F⁻ configuration. A similar decrease in bond length was found for TiCl⁺ relative to TiCl.     

Hyperfine shifts for cesium in Argon at high density

An optical pumping experiment was performed to obtain precise hfs shifts for Cs in Argon. The shifts measured include a term quadratic in the densityρ and a large temperature coefficient. The coefficients of the expansionδv/v ₀=a ρ+bρ ₂ area(80 °C)=?29.8(6)x10^?9(Torr^?1(0°C))b(80 °C)=+11(2)x10^?14(Torr^?2(0 °C)). The shift grows more negative with increasing temperature by 0.37 (2)%/°C.     

Coupling of tilting Gaussian beam with hybrid mode in the corrugated waveguide

The mode-conversion loss in the matching between the gaussian beam emanated from the gyrotron and the hybrid mode in the circular corrugated waveguide with the diameter of 2a is discussed. By numerical calculation, it is found that the loss considerably increases and optimum waist sizew ₀ changes when TEM₀₀ mode with the wavelength λ is injected with offset or tilt. By fitting numerical data to the polynomial function, it becomes evident that the scaling formulas of the losses for the off-axis shiftr _d and for the tilt angle θ are derived to be 2.3(r _d /a)² – 2.2(r _d /a)⁴ and 3.9(aα/λ)² – 5.6(aθ/λ)⁴ for fixedw ₀/a=0.643, respectively. To keep the mode-conversion loss ≤1% for the frequency of 168 GHz and 2a=88.9 mm, tilting angle and offset should be less than 0.1 degrees and 2.9 mm, respectively.     

n-shell Thomas-Fermi model: Coulomb atom

A simple expression for the electron density of then-shell of the Coulomb atom with the nuclear charge Zρ _n(r)=Z ³ π ^?2 n ^?3(2Z ^?1 r ^?1?n ^?2)^1/2 is found in the semi-classical approximation. It is used for the asymptotic estimation of averages 〈r ^a 〉 (?2<a<∞). An explicit dependence of the leading oscillatory contribution to 〈r ^a 〉 due to angular moments on the electron number is also obtained.     

Fourier transform infrared spectroscopy of the 2ν3 overtone band of different ICN isotopomers: an improved evaluation of the anharmonic force field of cyanogen iodide

The weak 2ν₃ overtone band of the three isotopomers of cyanogen iodide, I¹²C¹⁴N, I¹³C¹⁴N, and I¹²C¹⁵N, has been recorded in the range from 4200 to 4400 cm⁻¹ with a resolution of 0.02 cm⁻¹ using a Fourier transform infrared spectrometer. The following band origins have been determined from the analysis of the spectra: ν₀ (I¹²C¹⁴N)=4332.8368 cm⁻¹, ν₀ (I¹³C¹⁴N)=4235.7355 cm⁻¹, and ν₀ (I¹²C¹⁵N)=4274.2851 cm⁻¹. This allowed us to achieve complete knowledge of the energies for all levels of ICN corresponding to double vibrational excitation. An improved evaluation of the quartic force field of cyanogen iodide has been performed using the new data obtained together with those already known from previous works.     

Analyticity properties and a convergent expansion for the inverse correlation length of the high-temperatured-dimensional Ising model

We show that the inverse correlation lengthm(β) (= mass of the fundamental particle of the associated lattice quantum field theory) of the spin-spin correlation function 〈s _x s _y 〉,x, y εZ ^d , of thed-dimensional Ising model admits the representation $$m(\beta ) = - ln\beta + r(\beta )$$ for small inverse temperaturesβ > 0.r(β) is ad-dependent function, analytic atβ = 0.c _n , the nth β = 0 Taylor series coefficient of r(β) can be computed explicitly from the Z^d limit of a finite number of finite lattice A spin-spin correlation functions 〈s₀s_x〉t>Afor a finite number ofx = (x ₁,x₂, ..., x_d), ¦x¦ = ∑ _i ^d 1¦x_i¦< R(n), where R(n) increases withn. Furthermore, there exists aβ' > 0, such that for eachβ ε (0,β')m(β) is analytic. Similar results are also obtained for the dispersion curve ω(p), ω(p)=ω(0)=m, pε(-π, π]^d?1, of the fundamental particle of the associated lattice quantum field theory.     

Wavefunctions of helium-like systems in limiting regions

We find an approximate analytic form for the solution ψ(r ₁, r ₂, r ₁₂) of the Schrödinger equation for a system of two electrons bound to a nucleus in the spatial regions r ₁ = r ₂ = 0 and r ₁₂ = 0, which are of great importance for a number of physical processes. The forms are based on the well-known behavior of ψ(r ₁, r ₂, r ₁₂) near the singular triple coalescence point. The approximate functions are compared to the locally exact ones obtained earlier by the correlation function hyperspherical harmonic (CFHH) method for the helium atom, light helium-like ions, and the negative ion of hydrogen H^?. The functions are shown to determine a natural basis for the expansion of CFHH functions in the considered spatial region. We demonstrate how these approximate functions simplify calculations of high-energy ionization processes.