The n = 0 replica limit of U(n) and U(n)/SO(n) models

Recently the replica limit n = 0 of the U(n) and U(n)/SO(n) models have attracted interest since they describe the Anderson localization behaviour in the band-centre of a two-sublattice model. For n ≠ 0 the theories can be decomposed into one with symmetry U(1) and one for SU(n) and U(n)/SO(n). This does not no longer hold for n = 0. We show how the beta-functions and zeta-functions for operators without derivatives can be obtained in this limit from those of SU(n) and U(n)/SO(n) and draw consequences for these functions in this limit.     

Electron impact ionization of Ar n , (H2O) n , Ar n (H2O) m clusters

Signals from ions forming in a supersonic molecular beam consisting of an argon-water vapor mixture are measured as functions of the exciting electron energy in the range to 120 eV. The thresholds of electron impact excitation of (H₂O) _{n − 1}H⁺ and Ar _n (H₂O _m ⁺ clusters are determined for the first time. It is found that the proton-hydroxyl group binding energy decreases considerably both in the case of water molecule clustering and when mixed Ar _n (H₂O) _m clusters arise.     

The local structure of SO2 and SO3 on Ni(1 1 1)

The normal incidence X-ray standing wave (NIXSW) technique, supported by X-ray photoelectron spectroscopy and near-edge X-ray absorption fine structure (NEXAFS), has been used to determine the local adsorption geometry of SO₂ and SO₃ on Ni(1 1 1). Chemical-state specific NIXSW data for coadsorbed SO₃ and S, formed by the disproportionation of adsorbed SO₂ after heating from 140 K to 270 K, were obtained using S 1s photoemission detection. For adsorbed SO₂ at 140 K the new results confirm those of an earlier study [Jackson et al., Surf. Sci. 389 (1997) 223] that the molecule is located above hollow sites with its molecular plane parallel to the surface and the S and O atoms in off-atop sites; corrections to account for the non-dipole effects in the interpretation of the NIXSW monitored by S 1s and O 1s photoemission, not included in the earlier work, remove the need for any significant adsorption-induced distortion of the SO₂ in this structure. SO₃, not previously investigated, is found to occupy an off-bridge site with the C_3v axis slightly tilted relative to the surface normal and with one O atom in an off-atop site and the other two O atoms roughly between bridge and hollow sites. The O atoms are approximately 0.87 Å closer to the surface than the S atom. This general bonding orientation for SO₃ is similar to that found on Cu(1 1 1) and Cu(1 0 0) both experimentally and theoretically, although the detailed adsorption sites differ.     

宽带非均匀半径渐变TE0n-TE0(n+1)模式转换器的设计研究

基于耦合波理论,对两类半径渐变圆波导TE_0n-TE_0(n+1)模式转换器进行理论分析、数值计算和仿真模拟.均匀半径渐变波导高功率模式转换器,采用中心频率为17.14GHz、六周期TE₀₂-TE₀₃模式和中心频率为34.30GHz、六周期TE₀₁-TE₀₂模式两种设计参数.非均匀半径渐变波导高功率模式转换器,采用中心频率为34.30GHz、六周期TE 关键词： 模式转换器 耦合波理论 非均匀半径渐变 转换带宽     

Density functional theory investigation of the structure of SO2 and SO3 on Cu(1 1 1) and Ni(1 1 1)

Density functional theory (DFT) slab calculations, mainly using the generalised gradient approximation, have been used to investigate the minimum energy structures of molecular SO₂ and SO₃ on Cu(1 1 1) and Ni(1 1 1) surfaces. On Ni(1 1 1) the optimal local adsorption structures are in close agreement with experimental results for both molecular species obtained using the X-ray standing wavefield technique, although for adsorbed SO₂ the energetic difference between two alternative lateral positions of the lying-down molecule on the surface is marginally significant. On Cu(1 1 1) the results for adsorbed SO₂, in particular, were sensitive to the DFT functional used in the calculations, but in all cases failed to reproduce the experimentally-established preference for adsorption with the molecular plane perpendicular to the surface. This result is discussed in the context of previously published DFT results for these species adsorbed on Cu(1 0 0). The optimal geometry found for SO₃ on Cu(1 1 1) is similar to that on Ni(1 1 1), providing agreement with experiment regarding the molecular orientation but not the adsorption site.     

The local structure of SO2 and SO3 on Ni(1 1 1): A scanned-energy mode photoelectron diffraction study

O 1s and S 2p scanned-energy mode photoelectron diffraction (PhD) data, combined with multiple-scattering simulations, have been used to determine the local adsorption geometry of the SO₂ and SO₃ species on a Ni(1 1 1) surface. For SO₂, the application of reasonable constraints on the molecular conformation used in the simulations leads to the conclusion that the molecule is centred over hollow sites on the surface, with the molecular plane essentially parallel to the surface, and with both S and O atoms offset from atop sites by almost the same distance of 0.65 Å. For SO₃, the results are consistent with earlier work which concluded that surface bonding is through the O atoms, with the S atom higher above the surface and the molecular symmetry axis almost perpendicular to the surface. Based on the O 1s PhD data alone, three local adsorption geometries are comparably acceptable, but only one of these is consistent with the results of an earlier normal-incidence X-ray standing wave (NIXSW) study. This optimised structural model differs somewhat from that originally proposed in the NIXSW investigation.     

The ν3 and 2ν3 bands of SO3, SO3, SO3, and SO3

This sixth of a series of publications on the high-resolution rotation-vibration spectra of sulfur trioxide reports the results of a systematic study of the ν₃ and 2ν₃ infrared bands of the four symmetric top isotopomers ³²S¹⁶O₃, ³²S¹⁸O₃, ³⁴S¹⁶O₃, and ³⁴S¹⁸O₃. An internal coupling between the l=0(A₁^′) and l=2(E^′) levels of the 2ν₃ states was observed. This small perturbation results in a level crossing between |k−l|=9 and 12, in consequence of which the band origins of the A₁^′,l=0 “ghost” states could be determined to a high degree of accuracy. Ground and upper state rotational constants as well as vibrational anharmonicity constants are reported. The constants for the center-of-mass substituted species ³²S¹⁶O₃ and ³⁴S¹⁶O₃ vary only slightly, as do the constants for the ³²S¹⁸O₃, ³⁴S¹⁸O₃ pair. The S-O bond lengths for the vibrational ground states of the species ³²S¹⁶O₃, ³⁴S¹⁶O₃, ³²S¹⁸O₃, and ³⁴S¹⁸O₃ are, respectively, 141.981 99(1), 141.979 38(6), 141.972 78(8), and 141.969 93(8) pm, where the uncertainties, given in parentheses, are two standard deviations and refer to the last digits of the associated quantity.     

The n = 0 replica limit of U(n) and models

Recently the replica limit n = 0 of the U(n) and models have attracted interest since they describe the Anderson localization behaviour in the band-centre of a two-sublattice model. For n ≠ 0 the theories can be decomposed into one with symmetry U(1) and one for SU(n) and . This does not no longer hold for n = 0. We show how the beta-functions and zeta-functions for operators without derivatives can be obtained in this limit from those of SU(n) and and draw consequences for these functions in this limit.     

Silver intercalation in PbS1.18(TiS2)n, n=1, 2, misfit layer compounds

The reaction between metallic Ag and PbS_1.18(TiS₂)_n, n=1, 2, misfit layer compounds has been investigated by electrochemical technique, X-ray powder analysis and transmission electron microscopy. It was found that silver intercalation is possible only in the compound with n=2. The thermodynamic behavior and location of phase boundaries were studied in the temperature range 400–650 K. DC-conductivity and magnetic-susceptibility measurements were performed, and the data can be interpreted as an appearance of small polarons during silver insertion.     

Stereodynamics of the O(3P) with H2 (D2) (v=0, j=0) reaction

Quasi-classical trajectory theory is used to study the reaction of O(³P) with H₂ (D₂) based on the ground ³A' potential energy surface (PES). The reaction cross section of the reaction O+H₂ → OH+H is in excellent agreement with the previous result. Vector correlations, product rotational alignment parameters 〈P₂ (j'·k)〉 and several polarized-dependent differential cross sections are further calculated for the reaction. The product polarization distribution exhibits different characteristics that can be ascribed to different motion paths on the PES, arising from various collision energies or mass factors.     

On the nature of the SO4/Ag(111) and SO4/Au(111) surface bonding

The nature of sulfate-Ag(111) and sulfate-Au(111) surface bonding has been investigated at the SCF + MP2 level of theory. Convergence of binding energy with cluster size is investigated and, unlike neutral adsorbates, large clusters are required in order to obtain reliable binding energies. In the most stable adsorption mode, sulfate binds to the surface via three oxygen atoms (C_3v symmetry) with a binding energy of 159.3 kcal/mol on Ag(111) and 143.9 kcal/mol on Au(111). The geometry of adsorbed sulfate was optimized at the SCF level. While the bond length between sulfur and the oxygens coordinated to the surface increases, the sulfur-uncoordinated oxygen bond length decreases. This weakening and strengthening of the bonds, respectively, is consistent with bond order conservation in adsorbates on metal surfaces. Although a charge transfer of 0.4 electrons towards the metal is observed, the adsorbate remains very much sulfate-like. The molecular orbital analysis indicates that there is also some charge back-donation towards unoccupied orbitals of sulfate. This results in an increased electron density around sulfur as revealed in the electron density difference maps. Analysis of the Laplacian of the charge density of free sulfate provides a suitable framework to understand the nature of the different charge transfer processes and allows us to establish some similarities with the CO- and SO₂-metal bondings.     

Investigation of the excitation of metastable states of 197Pt and 197Hg in (γ, n) and (d, 2n) reactions

The isomeric ratios of the ^197m,g Pt and ^197m,g Hg yields in the respective (γ, n) reactions are measured for the first time in the energy range 8–17 MeV. The isomeric ratios σ _m/σ_g for ^197m,g Hg in the (d, 2n) reaction are measured in the energy range 8–50 MeV. The experimental data are compared with the results of theoretical calculations. The effect of the structure of low-lying states and of the yrast line on the behavior of σ _m/σ_g is revealed. __________ Translated from Yadernaya Fizika, Vol. 67, No. 5, 2004, pp. 899–905. Original Russian Text Copyright ? 2004 by Zheltonozhsky, Mazur, Bigan.     

Orbital responses to methyl sites in CnH2n+2 (n=1-6)

Orbital responses to methyl sites in C_nH_2n+2 (n=1-6) are studied by B3LYP/TZVP based on the most stable geometries using the B3LYP/aug-cc-pVTZ method. Vertical ionization energies are produced using the SAOP/et-pVQZ model for the complete valence space. The highest occupied molecular orbital (HOMO) investigations indicate the p-electron profiles in methane, ethane, propane, and n-butane. By increasing the number of carbon-carbon bonds in lower momentum regions, the s, p-hybridized orbitals are built and display strong exchange and correlation interactions in lower momentum space (P≤0.50 a.u.). Meanwhile, the relative intensities of the isomers in lower momentum space show the strong bonding number dependence of the carbon-carbon bonds, meaning that more electrons have contributed to orbital construction. The study of representative valence orbital momentum distribution further confirms that the structural changes lead to evident electronic rearrangement over the whole valence space. An analysis based on the isomers reveals that the valence orbitals are isomer-dependent and the valence ionization energy experiences an apparent shift in the inner valence space. However, such shifts are greatly reduced in the outer valence space. Meanwhile, the opposite energy shift trend is found in the intermediate valence space.     

Adsorption and reactivity of SO2 on Ir(1 1 1) and Rh(1 1 1)

The adsorption and reactivity of SO₂ on the Ir(1 1 1) and Rh(1 1 1) surfaces were studied by surface science techniques. X-ray photoelectron spectroscopy measurements showed that SO₂ was molecularly adsorbed on both the Ir(1 1 1) surface and the Rh(1 1 1) surface at 200 K. Adsorbed SO₂ on the Ir(1 1 1) surface disproportionated to atomic sulfur and SO₃ at 300 K, whereas adsorbed SO₂ on the Rh(1 1 1) surface dissociated to atomic sulfur and oxygen above 250 K. Only atomic sulfur was present on both surfaces above 500 K, but the formation process and structure of the adsorbed atomic sulfur on Ir(1 1 1) were different from those on Rh(1 1 1). On Ir(1 1 1), atomic sulfur reacted with surface oxygen and was completely removed from the surface, whereas on Rh(1 1 1), sulfur did not react with oxygen.     

Synthesis and luminescence properties of lead-halide based organic–inorganic layered perovskite compounds (CnH2n+1NH3)2PbI4 (n=4, 5, 7, 8 and 9)

This paper describes the synthesis and characterization of organic–inorganic layered perovskite compounds, (C_nH_2n+1NH₃)₂PbI₄ (n=4, 5, 7, 8 and 9). The effect of the number of carbon atoms on luminescence properties has been examined. Thin films of microcrystalline (C_nH_2n+1NH₃)₂PbI₄ fabricated by spin-coating are highly oriented, with the c-axis perpendicular to the substrate surface. Temperature-dependent optical absorption spectra reveal that (C_nH_2n+1NH₃)₂PbI₄ films (n=4, 7, 8 and 9) show the structural phase transitions. The excitonic structures of (C_nH_2n+1NH₃)₂PbI₄ vary with the number of carbon atoms of the alkyl chain length. At low temperatures below 100 K, the lowest-energy free-exciton band of (C_nH_2n+1NH₃)₂PbI₄ (n=7, 8 and 9) split into three fine-structure levels. In contrast to (C_nH_2n+1NH₃)₂PbBr₄ films, (C_nH_2n+1NH₃)₂PbI₄ (n=7, 8 and 9) shows no triplet exciton emission, but it shows the Stokes-shifted emission from bound excitons.     

Discrete series of unitary irreducible representations of the Uq(u(3, 1)) and Uq(u(n, 1)) noncompact quantum algebras

The structure of all discrete series of unitary irreducible representations of the U _q (u(3, 1)) and U _q (u(n, 1)) noncompact quantum algebras are investigated with the aid of extremal projection operators and the q-analog of the Mickelsson-Zhelobenko algebra Z(g, g′) _q . The orthonormal basis constructed in the infinite-dimensional space of irreducible representations of the U _q (u(n, 1)) ⊇ U _q (u(n)) algebra is the q-analog of the Gelfand-Graev basis in the space of the corresponding irreducible representations of the u(n, 1) ⊇ u(n) classical algebra.     

Effect of aggregation on the radiative (T1 → S0) and nonradiative (T1⇝S0 and S1⇝T1) transitions in xanthene dyes

The measurement of triplet decay time (τ_p) and the relative yields of phosphorescence to fluorescence (φ_p/φ_f) have been made in solutions of xanthene dyes. The value of φ_p/φ_f increases while that of τ_p decreases as the concentration of the solution is increased. The rate constants k_p, k_qp and k_is have been estimated. It is found that the values of k_qp and k_is increase while that of k_p remains substantially constant for the entire range of concentration. The deuterium solvent effect is observed in τ_p and φ_p.     

Measurements of the partial cross section for the reaction 48Ti(n, γ1)49Ti and estimation of the radiative strength functions for E1 and M1 transitions

The partial cross section for radiative neutron capture by ⁴⁸Ti nuclei was measured as a function of neutron energy. The method of neutron spectrometry used is based on the shift in the energy of the primary γ transition in response to a change in the energy of the captured neutron. The reaction ⁷Li(p, n)⁷Be was used as a neutron source. Protons were accelerated by a Van de Graaff electrostatic generator up to energies of 60 keV above the reaction threshold, which provided neutron energies in the range from 10 to 120 keV. The partial widths of some resonances were determined. The radiative strength functions of E1 and M1 transitions to the first excited state were calculated. __________ Translated from Yadernaya Fizika, Vol. 66, No. 1, 2003, pp. 47–50. Original Russian Text Copyright ? 2003 by Voinov, Serov, Popov, Gundorin, Kobzev, Parzhitski.