Levels in doubly odd 138Pr

The band structures of the doubly odd ¹³⁸Pr nucleus have been investigated using the ¹²⁸Te(¹⁴N, 4n)¹³⁸Pr reaction at a beam energy of 55-65 MeV. Altogether six distinct structures have been established, of which the lower part of the yrast band and two side bands were known from earlier works. The observed level properties of the members of the yrast band have been compared with theoretical calculations performed within the Particle Rotor Model (PRM) with axially symmetric core. The experimental branching ratios and B(M1)/B(E2) values when compared with the theoretical results of the PRM, suggest an oblate core.     

Electronic structure of the Sr2MgSi2O7:Eu persistent luminescence material

The electronic structures of the distrontium magnesium disilicate (Sr₂MgSi₂O₇(:Eu²⁺)) materials were studied by a combined experimental and theoretical approach. The UV-VUV synchrotron radiation was applied in the experimental study while the electronic structures were investigated theoretically by using the density functional theory. The structure of the valence and conduction bands and the band gap energy of the material as well as the position of the Eu²⁺ 4f ground state were calculated. The calculated band gap energy (6.7 eV) agrees well with the experimental value of 7.1 eV. The valence band consists mainly of the oxygen states and the bottom of the conduction band of the Sr states. The calculated occupied 4f ground state of Eu²⁺ lies in the energy gap of the host though the position depends strongly on the Coulomb repulsion strength. The position of the 4f ground state with respect to the valence and conduction bands is discussed using the theoretical and experimental evidence available.     

Equilibrium structure of protonated cyanogen, HNCCN

The cubic force field of protonated cyanogen, HNCCN⁺, has been calculated at the CCSD(T) level of theory employing correlation consistent bases of quadruple-zeta quality. Semi-experimental equilibrium structures have then been derived from the experimental ground-state rotational constants available for various isotopologues and the corresponding vibrational corrections calculated from the theoretical force fields. While a good agreement has been found with the pure theoretical best estimate of equilibrium geometry, computed at the CCSD(T) level of theory accounting for basis set truncation as well as including core correlation corrections, large discrepancies have been noted with the experimental substitution, r_s, as well as effective, r₀, structures.     

Scattering of electron stream waves on metal-dielectric periodic structures

The results of the theoretical and experimental research of the surface waves scattering of an electron stream and a planar dielectric waveguide on metal-dielectric structures of the dielectric prism — band diffraction grating-type are presented. Within the approximation of the given current there has been carried out a numerical analysis of energy characteristics of diffraction-Cerenkov radiation for a wide interval of the main system parameters change. The results of numerical analysis are confirmed by the data of experimental simulation.     

FT‐Raman,FT‐IR spectral and DFT studies on 6, 8‐dichloroflavone and 6, 8‐dibromoflavone

In this study, experimental and theoretical vibrational spectral results of the molecular structures of 6,8‐dichloroflavone (6,8‐dcf) and 6,8‐dibromoflavone (6,8‐dbf) are presented. The FT‐IR and FT‐Raman spectra of the compounds have been recorded together between 4000 and 400 cm⁻¹ and 3500–5 cm⁻¹ regions, respectively. The molecular geometry and vibrational wavenumbers of 6,8‐dcf and 6,8‐dbf in their ground state have been calculated by using DFT/B3LYP functional, with 6‐31 + + G(d,p) basis set used in calculations. All calculations were performed with Gaussian03 software. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Scale factors have been used in order to compare how the calculated and experimental data are in agreement. Theoretical infrared intensities are also reported. Copyright © 2009 John Wiley & Sons, Ltd.     

β-Si3N4电子结构和红外和拉曼频率的第一性原理研究

分别用PW91,B3LYP两种密度泛函方法和全电子高斯基组对β-Si₃N₄的几何结构进行全优化(包括晶格参数和原子坐标),结果和实验值符合良好. 同时计算了能带结构和态密度.在此基础上分别用上述两种方法计算了Γ点拉曼振动频率,并按对称性进行分类,将得到的11种拉曼活性模式的频率值与实验值以及其他文献值进行了比较,进一步确定了A_g模式为中等频率,值约459cm^-1. 计算结果表明 关键词： 振动频率 密度泛函理论 电子结构 3N₄')" href="#">β-Si₃N₄     

FT‐Raman and FT‐IR spectral and quantum chemical studies on some flavonoid derivatives: Baicalein and Naringenin

In this study, the experimental and theoretical results on the molecular structures of some flavonoid derivatives (Baicalein and Naringenin) are presented. The FT‐IR and FT‐Raman spectra of the compounds have been recorded together for the first time between 4000–400 cm⁻¹ and 3500–5 cm⁻¹ regions, respectively. The molecular geometry and vibrational wavenumbers of the compounds have been also calculated in their ground states by using ab initio HF and DFT/B3LYP functional with 6‐31G(d,p) basis set used in calculations. The calculations were utilized to the C₁ symmetries of the molecules. All calculations were performed with Gaussian 98 software. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Scale factors have been used in order to compare how the calculated and experimental data are in agreement. Theoretical infrared intensities were also reported. Copyright © 2008 John Wiley & Sons, Ltd.     

EPR study on Mn2+-Cu2+ and Ni2+-Cu2+ mixed pairs

An EPR study at X- and Q-band frequencies has been made on mixed metal pairs Mn²⁺-Cu²⁺ and Ni²⁺-Cu²⁺ obtained by doping the dimer complex C₅H₅NO CuCl₂ · H₂O. Available experimental data have been confirmed and extended, particularly as regards the characteristic directions of the various magnetic tensors. The qualitative behaviour of the spectra and the somewhat singular values of the magnetic parameters can be well-described on the basis of a theoretical model in which a very strong “cosine” interaction between the total electronic spins is assumed. From the model some interesting new aspects emerge, concerning the relations between pairs and single-ion EPR parameters.     

NiAl的几何与电子结构

关键词：     

闪锌矿结构CdTe和ZnTe能带结构和有效质量的第一性原理计算

基于第一性原理全电子势线性缀加平面波方法(FPLAPW)，计算了闪锌矿结构半导体材料ZnTe，CdTe的能带结构.结合闪锌矿对称化合物的有效质量近似理论，对第一性原理的计算结果进行拟合后，得到了ZnTe，CdTe在带隙附近的电子结构.此外还讨论了晶体场分裂能、自旋-轨道相互作用的分裂能和电子、空穴的有效质量及相应的Luttinger参数，结果与实验值相符合. 关键词： FLAPW 电子结构 有效质量     

Spectral analysis of the 4d6s configuration in eight times ionized xenon, Xe IX

A capillary light source was used to observe the spectrum of eight times ionized xenon, Xe IX, in the vacuum ultraviolet range, 270-2000 Å. Sixteen transitions have been identified as combinations between energy levels of the 4d⁹6s with 4d⁹5p configuration, and all 4d⁹6s levels have been determined. The present analysis is based on an accurate extrapolation of energy parameters and experimental energy level values in the Pd I isoelectronic sequence. The energy parameters were obtained with Hartree-Fock relativistic calculations. Least-squares parametric calculation has been carried out to study the fit between experimental and theoretical values.     

High-resolution infrared spectrum of chlorine dioxide: The ν1 fundamental band

The B-type ν₁ fundamental band of chlorine dioxide has been observed with the resolution of 0.06 cm^?1, and several molecular parameters have been derived for the ³⁵ClO₂ isotopic species. The spectrum has been partially resolved by a tunable diode laser, and many doublet structures have been observed providing sufficient data to determine the spin-rotation interaction constants.     

高压下SiO_2的第一性原理计算

基于密度泛函理论(DFT)的第一性原理,采用Hartree-Fork(HF)方法,分别计算了Si O2的α-石英结构、金红石结构以及氯化钙结构的总能量随体积的变化关系。利用Murnaghan状态方程,通过能量和体积拟合,得到了3种结构的体变模量及其对压强的一阶导数。计算结果表明,随着压强的增加,Si O2会从α-石英结构转变为金红石结构,与实验结果和其它理论结果一致;金红石结构与氯化钙结构之间不存在相变,可以共存。此外,对具有α-石英结构的Si O2的晶格常数、电子态密度和带隙随压强的变化关系进行了计算和分析,结果表明:加压作用下,能带向高能方向移动,Si─O键缩短,电子数转移增加,带隙展宽,电荷发生重新分布。     

Wave method for estimating the sound source depth in an oceanic waveguide

An experimental estimation of the sound source depth, based on measuring the amplitude ratio for neighboring wave field modes, has been performed on the Pacific shelf under the following conditions: path length about 10 km at a sea depth of about 53m; pneumatic source signal in the band of 200±10 Hz. The predictive parameters of the bottom have been reconstructed from the envelope of the signal received by a single detector. The noise immunity of the algorithm and its sensitivity to variations in the bottom parameters have been analyzed. The experimental results are found to be in good agreement with the theoretical predictions.     

Nuclear hyperfine splittings for copper monofluoride in the a3Σ+ state

Lines in the (0, 0) band of the a³Σ⁺-X¹Σ⁺ system of CuF have been recorded at Doppler-limited resolution by laser-induced fluorescence. Nuclear hyperfine structure associated with the Cu nucleus is clearly resolved in many rotational lines. The features have been measured and used to determine molecular parameters for ⁶³CuF in the a³Σ⁺ state. The implications of the hyperfine parameters for the electronic wavefunction are discussed and are shown to be consistent with recent theoretical calculations.     

An ab initio study of the electronic and geometric structures of SimCn + cationic nanoclusters

The theoretical formalism of local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of Si_mC_n⁺ (1≤m, n ≤4) cationic clusters. An all electron 6-311++G^** basis set has been used and complete geometry optimizations of different possible structures for a specific cluster have been carried out. Binding energies, relative energies, fragmentation energies, vibrational frequencies, and adiabatic ionization potentials of the optimized clusters have been investigated and reported in detail. Results have been compared with other experimental and theoretical results available in the literature.     

X-ray photoelectron spectra of nickel halides: multiplet structure and multi-electron excitations in Ni2+ 3p and 2p shells

The satellite structure in the X-ray photoelectron spectra of nickel halides has been measured. The satellites found in the photoelectron spectra of Ni²⁺ 3p and 2p subshells have two common sources: multiples splitting and multi-electron excitations. The experimental spectra are compared with theoretical results on multiples splitting and with calculations of band structure.     

Experimental and theoretical studies of the 4s 2 n p 2 P sequence in neutral gallium

Using timeresolved laser spectroscopy lifetime values as well as hyperfine coupling constants have been determined for the 4s²np²P_3/2 (n=7–11) states in⁶⁹Ga and⁷¹Ga. Theoretical calculations of hyperfine structures based on manybody perturbation theory have been performed in the same sequence (n = 4–8) for both finestructure components. The theoretical values are compared with existing experimental data.     

Effect of correlation and spin-polarisation on the band structure of metallic dysprosium

Energy bands of dysprosium have been calculated considering the effects of correlation and spin-polarisation. The exchange and correlation contributions to the spherically symmetric crystalline potential have been taken in the forms suggested by (i) Kohn and Sham and (ii) Overhauser. The exchange and correlation potential of von Barth and Hedin has been used to study the effect of spin-polarisation on the band structures. The resulting bandwidth, density of states, magnetic moment and spin-splitting have been computed and compared with experimental results. Some discrepancies remain; theoretical calculations done so far agree reasonably among themselves, so accurate experimental data are probably called for.