Line mixing effects in the ν2 + ν3 band of methane

This study provides the first direct experimental measurements of the off-diagonal relaxation matrix element coefficients for line mixing in air-broadened methane spectra for any vibrational band and the first off diagonal relaxation matrix elements associated with line mixing for pure methane in the ν₂ + ν₃ band of ¹²CH₄. The speed-dependent Voigt profile with line mixing is used with a multispectrum nonlinear least squares curve fitting technique to retrieve the various line parameters from 11 self-broadened and 10 air-broadened spectra simultaneously. The room temperature spectra analyzed in this work are recorded at 0.011 cm⁻¹ resolution with the McMath-Pierce Fourier transform spectrometer located at the National Solar Observatory, Kitt Peak, Arizona. The off-diagonal relaxation matrix element coefficients of ν₂ + ν₃ transitions between 4410 and 4629 cm⁻¹ are reported for eighteen pairs with upper state J values between 2 and 11. The observed line mixing coefficients for self broadening vary from 0.0019 to 0.0390 cm⁻¹ atm⁻¹ at 296 K. The measured line mixing coefficients for air broadening vary from 0.0005 to 0.0205 cm⁻¹ atm⁻¹ at 296 K.     

Embedded-atom potential for Fe and its application to self-diffusion on Fe(1 0 0)

We have constructed an embedded-atom potential for Fe by fitting to both experimental and first-principles results. The potential reproduces with satisfactory accuracy the lattice properties, surface energies and point defect energies for both BCC and the high temperature FCC phases of the metal. The potential was used in tandem with molecular-dynamics simulations to calculate the thermal expansion of both BCC-Fe and FCC-Fe, the phonon dispersion curves, mean-square displacements and surface relaxations of the element. In addition, we have studied self-diffusion of single adatoms on the BCC-Fe(1 0 0) surface at several temperatures. The migration energies and pre-exponential factors for three main diffusion mechanisms were determined and compared with available experimental data. We have found that the diagonal exchange diffusion process is energetically favored over the direct hopping mechanism and that its migration energy is close to the experimental value. Furthermore, the diffusion coefficient associated with the diagonal exchange diffusion process is about an order of magnitude higher than those of the hopping and the non-diagonal exchange mechanisms.     

A novel ray refraction matrix for curved interface

A problem in fundamental 2 × 2 ray matrix for refraction at curved interface proposed by A. E. Siegman was found out and a novel one was derived in this paper. An experiment is introduced in detail to verify the reasonability of the novel ray matrix. Using the novel 2 × 2 ray matrix, augmented 5 × 5 ray matrix of refraction at misaligned curved interface between media of different refractive indices was deduced. With the refraction matrix, it is easy to characterize the effect of an astigmatic thick lens. The augmented ray matrix approach was applied to model and estimate the performance of an optical alignment system. Utilizing these matrices, one can readily design and evaluate optical systems, where contain astigmatic elements such as tilted spherical or cylindrical lenses, mirrors and so on. These results are also useful for cavity design, alignment, ray tracing and beam position control in 3D optical systems.     

On irreversible processes in quantum mechanics

The methods developed by Prigogine and his colleagues are applied to the study of quantum mechanical systems. The density matrix is divided into a slowly varying and an oscillatory part, and asymptotic equations are established for the elements of this matrix. In the representation in which the unperturbed hamiltonian is diagonal, these equations take a particularly simple form for weakly coupled systems: the matrix elements lying on diagonals parallel to the principal diagonal undergo separate transformations. A particular case is that of the diagonal elements themselves; for these the well-known Pauli equations are obtained. As an illustrative example the problem of the frictional forces on an oscillator immersed in a thermostat is considered in detail. The frictional forces introduced by Langevin and Lorentz are special cases of this.     

Asymptotic behavior and Hamiltonian analysis of anti-de Sitter gravity coupled to scalar fields

We examine anti-de Sitter gravity minimally coupled to a self-interacting scalar field in D ? 4 dimensions when the mass of the scalar field is in the range . Here, l is the AdS radius, and is the Breitenlohner-Freedman mass. We show that even though the scalar field generically has a slow fall-off at infinity which back reacts on the metric so as to modify its standard asymptotic behavior, one can still formulate asymptotic conditions (i) that are anti-de Sitter invariant; and (ii) that allows the construction of well-defined and finite Hamiltonian generators for all elements of the anti-de Sitter algebra. This requires imposing a functional relationship on the coefficients a, b that control the two independent terms in the asymptotic expansion of the scalar field. The anti-de Sitter charges are found to involve a scalar field contribution. Subtleties associated with the self-interactions of the scalar field as well as its gravitational back reaction, not discussed in previous treatments, are explicitly analyzed. In particular, it is shown that the fields develop extra logarithmic branches for specific values of the scalar field mass (in addition to the known logarithmic branch at the B-F bound).     

Dielectric properties of multiband electron systems I. Tight-binding formulation

The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site correlations, also the site-bond and bondbond correlations, and thus includes all physically relevant polarization processes. The arguments are given that the bond contributions are negligible in the long wavelength limit. We analyse the system with two non-overlapping bands in this limit, and show that the corresponding dielectric matrix reduces to a 2 × 2 form. The intra-band and inter-band contributions are represented by diagonal matrix elements, while the off-diagonal elements contain the mixing between them. The latter is absent in insulators but may be finite in conductors. Performing the multipole expansion of the bare long-range interaction, we show that this mixing is directly related to the symmetry of the atomic orbitals participating in the tight-binding electronic states. In systems with forbidden atomic dipolar transitions, the intra-band and inter-band polarizations are separated. However, when the dipolar transitions are allowed, the off-diagonal elements of the dielectric matrix are of the same order as diagonal ones, due to a finite monopole-dipole interaction between the intra-band and inter-band charge fluctuations. We also calculate the macroscopic dielectric function and obtain an expression which interpolates between the well-known limits of oneband conductors and pure insulators. In particular, it is shown that the microscopic origin of the so-called selfpolarization corrections is the on-site interaction which exchanges two electrons at different orbitals, combined with a finite tunneling between neighboring sites.     

Relation between quantum NOT gate speed and asymmetry of the potential of RF-SQUID

This paper investigates the relationship between the speed of a quantum not gate and the asymmetry of the potential in an interactive system formed by a two-level RF-SQUID qubit and a classical microwave pulse. The RFSQUID is characterized by an asymmetric double well potential which gives rise to diagonal matrix elements that describe the interaction of the SQUID with the microwave pulse. And the diagonal matrix elements account for the interaction of the microwave pulse with the SQUID. The results indicate that, when the angular frequency of the microwave field is chosen as near resonate with the transition （0） ←→ （1）, i.e. ω1 -ω0 ≈ ωm, （1） the gate speed is decided by three factors, the Rabi frequency, the difference of the diagonal matrix elements between the two levels, and the angular frequency of the applied microwave pulse ωm; （2） the gate speed descends when the asymmetry of the potential is considered.     

Invariant indices of polarimetric purity: Generalized indices of purity for n × n covariance matrices

A proper set of indices characterizing the polarimetric purity of light and material media is defined from the eigenvalues of the corresponding coherency matrix. A simple and generalizable relation of these indices with the current parameter characterizing the global purity is obtained. A general definition for systems characterized by n × n positive semidefinite Hermitian matrices is introduced in terms of the corresponding eigenvalues and diagonal Gell-Mann matrices. The set of n − 1 indices of purity has a nested structure and provides complete information about the statistical purity of the system.     

A benchmark comparison of Monte Carlo particle transport algorithms for binary stochastic mixtures

We numerically investigate the accuracy of two Monte Carlo algorithms originally proposed by Zimmerman [1] and Zimmerman and Adams [2] for particle transport through binary stochastic mixtures. We assess the accuracy of these algorithms using a standard suite of planar geometry incident angular flux benchmark problems and a new suite of interior source benchmark problems. In addition to comparisons of the ensemble-averaged leakage values, we compare the ensemble-averaged material scalar flux distributions. Both Monte Carlo transport algorithms robustly produce physically realistic scalar flux distributions for the benchmark transport problems examined. The base Monte Carlo algorithm reproduces the standard Levermore-Pomraning model [3] and [4] results. The improved Monte Carlo algorithm generally produces significantly more accurate leakage values and also significantly more accurate material scalar flux distributions. We also present deterministic atomic mix solutions of the benchmark problems for comparison with the benchmark and the Monte Carlo solutions. Both Monte Carlo algorithms are generally significantly more accurate than the atomic mix approximation for the benchmark suites examined.     

High resolution study of the 3ν1 band of SO2

The second overtone band 3ν₁ of sulfur dioxide has been studied for the first time with high resolution rotation-vibration spectroscopy. About 3000 transitions involving about 900 upper state energy levels with have been assigned to the 3ν₁ band. In the analysis, an effective Hamiltonian taking into account accidental interactions between the vibrational states (3 0 0), (2 2 0), and (0 4 1) was used. The Watson operator in A-reduction and I^r representation was used in the diagonal blocks of the Hamiltonian. As the result of analysis a set of parameters reproducing the initial experimental data with the rms = 0.00028 cm⁻¹ was obtained.     

Density functional theory calculation of 2p core-electron binding energies of Si,P, S,Cl, and Ar in gas-phase molecules

Density functional theory (DFT) calculations have been performed on the gas-phase 2p core-electron binding energies (CEBEs) of Si, P, S, Cl, and Ar in 145 cases using the following procedure: ΔE_KS (scalar-ZORA + E_xc)/TZP//HF/6-31G(d). ΔE_KS is the difference in the total Kohn–Sham energies of the 2p-ionized cation and the neutral parent molecule calculated by DFT using different exchange-correlation functionals E_xc with triple-zeta polarized basis set, at molecular geometry optimized by HF/6-31G(d), and relativistic effects have been estimated by scalar zeroth-order regular approximation. Among the 26 functionals tested, the form of E_xc giving the best overall performance was found to be the combination of OPTX exchange and LYP correlation functionals. For that functional, the average absolute deviation (AAD) of the 145 calculated CEBEs from experiment is 0.26 eV. There are seven other exchange-correlation functionals that led to AADs of less than 0.30 eV. Some functionals give lower AADs than E_xc = OPTX-LYP for some individual elements. In the case of Si, for example, the combination of either mPW91-PBE or Becke88-Perdew86 led to an AAD of only 0.10 eV for 56 silicon-containing molecules. Another example is the case of the argon atom, for which the choice of E_xc = OPTX-Perdew86 yields a value for CEBE equal to the experimental value.     

Variational DVR Calculations

In the discrete variable representation (DVR) method the potential energy matrix has a particular simple form. It is diagonal with values of the interaction potential at the discrete points. However, this simple form is obtained by making approximations in the calculation of the matrix elements of . As a consequence the results cannot be considered as variational estimates. We will show how to recover the variational character of the method using the discrete variable representation eigenvectors as trial functions and performing a variational calculation in a restricted Hilbert space.     

The half-infinite XXZ chain in Onsagerʼs approach

The half-infinite XXZ open spin chain with general integrable boundary conditions is considered within the recently developed ‘Onsager?s approach’. Inspired by the finite size case, for any type of integrable boundary conditions it is shown that the transfer matrix is simply expressed in terms of the elements of a new type of current algebra recently introduced. In the massive regime −1<q<0$-1<q<0$, level one infinite dimensional representation (q-vertex operators) of the new current algebra are constructed in order to diagonalize the transfer matrix. For diagonal boundary conditions, known results of Jimbo et al. are recovered. For upper (or lower) non-diagonal boundary conditions, a solution is proposed. Vacuum and excited states are formulated within the representation theory of the current algebra using q-bosons, opening the way for the calculation of integral representations of correlation functions for a non-diagonal boundary. Finally, for q generic the long standing question of the hidden non-Abelian symmetry of the Hamiltonian is solved: it is either associated with the q-Onsager algebra (generic non-diagonal case) or the augmented q-Onsager algebra (generic diagonal case).     

Measurements of positions, strengths and self-broadened widths of H2O from 2900 to 8000 cm: line strength analysis of the 2nd triad bands

High-resolution spectra of H₂O were recorded with a Fourier-transform spectrometer covering H₂O transitions from 2900 to 8000 cm⁻¹. Over 13,000 absorptions were measured to determine line positions, strengths and self-broadened half-width coefficients. The H₂ ¹⁶O line strengths of the (0 3 0)-(0 1 0), (1 1 0)-(0 1 0), (0 1 1)-(0 1 0) and (0 3 0)-(0 0 0), (1 1 0)-(0 0 0), (0 1 1)-(0 0 0) bands were fitted to a quantum mechanical model which involves the interactions between the (0 3 0), (1 1 0), and (0 1 1) vibrational states. Also fitted were experimental strengths of the hot bands; (1 2 0)-(0 1 0) and (0 2 1)-(0 1 0). The model includes 14 dipole matrix elements for B- and A-type transitions. The measured line positions were used along with hot water emission measurements (for the (0 3 0), (0 4 0), and (0 5 0) states of H₂ ¹⁶O) in an analysis to obtain high-accuracy energy level values in the (0 3 0), (1 1 0), (0 1 1), (0 4 0), (1 2 0), (0 2 1), (2 0 0), (1 0 1), (0 0 2), and (0 5 0) vibrational states of H₂ ¹⁶O and the (1 1 0) and (0 1 1) states of H₂ ¹⁷O. Also included were measurements and analysis of self-broadened half-widths for over 4700 absorptions between 4405 and 7729 cm⁻¹. The results from this investigation provide new information for the noted H₂ ¹⁷O bands and present a more accurate representation of the measured H₂ ¹⁶O bands.     

Chemomechanical properties and microstructural stability of nanocrystalline Pr-doped ceria: An in situ X-ray diffraction investigation

The chemomechanical properties and microstructural stability of nanocrystalline Pr_xCe_1 − xO_2 − δ solid solutions are studied as a function of temperature by in situ X-ray diffraction measurements under oxidizing conditions at P(O₂) ~ 200 mbar. The chemical expansion coefficient of nanocrystalline powder specimens, operative at intermediate temperatures during which Pr⁴⁺ is reduced to Pr³⁺, is found to be similar to that obtained for coarse-grained Pr_xCe_1 − xO_2 − δ. This is contrary to reports regarding variation of physical and chemical properties with crystallite size. The thermal expansion coefficient, measured under conditions for which Pr_xCe_1 − xO_2 − δ is highly oxygen deficient, was found to be greater than that measured for fully oxidized Pr_xCe_1 − xO_2 − δ, with potential sources of these changes discussed. Moreover, the microstructure of nanocrystalline Pr_xCe_1 − xO_2 − δ is observed to have excellent stability at working temperatures below 800 °C, enabled by the inherent microstrain in the structure, highlighting the potential application of this material for solid state electrochemical devices.     

截断平顶光束的广义M2因子和相干模分解

针对Li提出的平顶光束的新描述模型，分别采用广义二阶矩方法和矩形函数的复高斯函数展 开方法，推导出平顶光束通过硬边光阑的广义光束传输M²因子和模相关系数的解析表 达式.以此为基础，对截断平顶光束的模相关、模结构以及相干模分解进行了分析，建立了 截断平顶光束的相干模分解理论. 关键词： 截断平顶光束 2因子')" href="#">广义M²因子 模相关系数 相干模分解     

Fundamental accuracy of time domain finite element method for sound-field analysis of rooms

This paper presents an assessment of the accuracy and applicability of a time domain finite element method (TDFEM) for sound-field analysis in architectural space. This TDFEM incorporates several techniques: (1) a hexahedral 27-node isoparametric acoustic element using a spline function; (2) a lumped acoustic dissipation matrix; and (3) Newmark time integration method with an absolute diagonal scaled COCG iterative solver. Sound fields in an irregularly shaped reverberation room of 166 m³ are computed using TDFEM. The computed values and measured values for 125-500 Hz are compared, revealing that the fine structure of the computed band-limited impulse responses agree with measured ones up to 0.1 s, with a cross-correlation coefficient greater than 0.93. The cross-correlation coefficient decreases gradually over time, and more rapidly for higher frequencies. Moreover, the computed decay curves, and the reverberation times, agree well with the respective measured ones, and with a better fit the higher the frequency (up to 500 Hz).     

Characterisation of molybdenum intermediate layers in Cu-C system with SIMS method

In the design of new high-speed chip generations a huge problem is bleeding off process heat during their operation. The installation of heat sinks onto such chips is necessary. Possible materials are copper-coated carbon composites. They combine high thermal conductivity with low density and a tailorable coefficient of thermal expansion (CTE). The low wettability of copper onto carbon necessitates a surface pretreatment.Flat slices of nitrogen-plasma etched vitreous carbon (Sigradur G) made up as a model system for carbon fiber material. The later serial fabrication of these fibers includes a hot pressing step after the deposition joining them to solid composites. It is simulated by a heat treatment step of the compound. The first sample series consisted of samples with 100 nm molybdenum and 500 nm copper layers (sputter deposited), as deposited and heat treated. The second run concludes samples without molybdenum layer but an additional 50 nm cap layer deposited after heat treatment.All samples were investigated with secondary ion mass spectrometry (SIMS), showing a diffusion of carbon into the molybdenum layer. Measuring MCs⁺ secondary ions, both matrix elements and trace elements were detectable sufficiently.     

Specific features in the synthesis, crystal structure and electrical conductivity of BICUTIVOX

The formation of solid solutions Bi₄V_2 − xCu_x/2Ti_x/2O_11 − x (0.025 ≤ x ≤ 0.5) known as BICUTIVOX, synthesized by three different methods (a conventional solid-state synthesis, solid-state synthesis enhanced by mechanical activation, and through liquid precursors), has been studied. Based on crystal structure investigations carried out at different temperatures, ranges of stability and temperatures of phase transitions for different polymorphous modifications have been defined. The morphology and the local chemical composition of the ceramic samples obtained have been studied. Thermal expansion coefficients have been measured. The electrical conductivity of ceramic samples has been investigated in a wide range of temperatures and partial oxygen pressures.