Molecular orbital study of excited state geometry of substituted benzenes

The liquid-like structure of a polystyrene latex solution of particle size 109 nm and its dependence on the ionic strength of added sodium chloride is investigated via the static light scattering structure factor S(Q). The experimental S(Q)s are compared with structure factors derived in the rescaled mean spherical approximation (RMSA) of Hansen and Hayter. After adjustment of the macromolecular charge Z _M such that the neat (salt free) latex solution is best represented by the RMSA, the experimental structure factors obtained after addition of salt can adequately be accounted for in terms of the RMSA by merely readjusting the ionic strength in the calculations. Our investigation indicates that the RMSA and the underlying screened Coulomb potential are suited for a detailed simulation of the structure and structural changes due to a variation of the ionic strength of liquid-like ordered solutions.     

From macroscopic to atomic motions in liquid metals

Summary In the present review of liquid dynamics studies on liquid metals are reported. Particularly the case of liquid lead is reviewed because this case was carefully studied by neutron scattering technique,S(Q,ω) being determined at two widely different temperaturesT=623 K andT=1170 K and therefore different densities. In addition extensive supplementary MD simulations were made using a 16 384-particle system. The simulations ranged from a determination of an effective pair potential for lead to simulation of the density correlation functionsF(Q,t) andF _s(Q,t), as well as the longitudinal and transversal current correlation functionsJ ₁(Q,t) andJ _T(Q,t). The MD simulation ?calibrated? via the experimentalS(Q) andS(Q,ω) was used to prolong the range of neutron data to draw conclusions regarding such quantities as dispersion relations for the current correlationsJ ₁(Q,t) andJ _T(Q,t), the generalized viscosity functions ν₁(Q,t), ν₁(Q) and ν_s(Q). Information regarding bulk viscosity ν_B(Q) is also gained. Conclusions are drawn regarding the relative importance of the derived pair potential form by comparison to corresponding hard-sphere data. The general framework of linearized hydrodynamic equations for the macroscopic situation transforming to visco-elastic equations of motion for finite wave-length and high frequency works well also for the case of a continuous potential. The region of transition from simple visco-elastic to hydrodynamic behaviour is occurring at wavelengths in the range (12÷20) ? for the cases studied. The spatial properties of the viscosity functions ν₁(r), ν_s(r) and ν_B(r) are found to correlate well with the range of the radial distribution function for the liquid. The general results for liquid lead probably have wide range of applicability to other simple liquids with similarS(Q) andg(r) properties. The authors have agreed not to receive proofs for correction.     

Anomalous X-ray scattering studies on superionic glassy (As2Se3)-(AgX) systems (X = halides)

Anomalous X-ray scattering experiments for glassy room-temperature superionic conductors (As₂Se₃)_0.4 (AgI)_0.6 and (As₂Se₃)_0.4(AgBr)_0.6 were performed close to the As, Se, Ag, and Br K edges using a third-generation synchrotron radiation facility, ESRF. The differential structure factors, Δ_iS(Q), were obtained from detailed analyses, indicating that Δ_AsS(Q) and Δ_SeS(Q) of both the glassy superionic semiconductors are similar to those of glassy As₂ Se₃ except the prepeak in Δ_SeS(Q). The Δ_AgS(Q) spectrum of (As₂Se₃)_0.4 (AgI)_0.6 looks molten salt-like. However, the Δ_Ag S(Q) of (As₂Se₃)_0.4(AgBr)_0.6 glass have quite different features from that of (As₂Se₃)_0.4 (AgI)_0.6 glass in the low Q range, and the Δ_BrS(Q) has even a pre-shoulder around 13 nm^? 1 unlike molten salts. In the differential pair distribution functions Δ_ig(r) obtained from the Fourier transforms of Δ_iS(Q), the first peaks of Δ_Asg(r) and Δ_Seg(r) show no correlation with those of Δ_Agg(r) and Δ_Brg(r), and vice versa. From these results, it can be concluded that a pseudo-binary mixture of the As₂Se₃ network matrix and AgX-related ionic conduction pathways is a good structural model for these superionic glasses. Differences between the AgBr- and AgI mixtures were found in the second-neighbor structures around the Ag atoms, which may reflect those in the crystal structures of the AgX salts.     

DFT study of structural,electronic and elastic properties of two polymorphs of monoclinic CsGaQ2 (Q = S,Se)

In this paper, we report an ab-initio calculations of the structural, electronic and elastic properties of monoclinic CsGaQ₂ (Q?=?S, Se) crystals in two polymorphs CsGaQ₂-mC64 and CsGaQ₂-mC16 (Q?=?S, Se). The investigation is done using the pseudo-potential plane-wave (PP-PW) method combined to the generalized gradient approximation (GGA) within the density functional theory (DFT). The calculated equilibrium lattice constants (a, b and c), angle β are in good agreement with the available experimental data. We have calculated and analyzed the energy gap, band structure and density of states. The electronic structure calculation demonstrates that crystals are direct-gap semiconductors. The single-crystal elastic constants C_ij of CsGaQ₂-mC16 are predicted, for the first time, using the stress–strain method. The polycrystalline bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio?ν, and elastic anisotropy A^U are determined based on the predicted C_ij. Our results indicate that CsGaQ₂ (Q?=?S, Se) can be classified as brittle materials.     

Solutions for the T = 0 quantum spin glass transition in a metallic model with spin-charge coupling

We solve several low temperature problems of an infinite range metallic spin glass model. A compensation problem of T 0 divergencies is solved for the free energy which helped to extract the quantum critical behaviour of the spin glass order parameters as a function of δJ = J – J_c (T = 0). The critical value J_c(T = 0) = 3/16p_F^?1 of the frustrated spin coupling J, which separates spin glass from nonmagnetic (spin liquid) phase, is determined exactly in the static saddle point solution for a semielliptic metallic band model in terms of the density of states at the Fermi level. In addition to the replica-overlap order parameter 〈Q^ab〉, a ≠ b, the diagonal 〈Q^aa〉 is confirmed as order parameter by the result 〈Q^aa〉 _SP ～ (δJ)^β, β = 1, and its susceptibility χ^aaaa ～(-δJ)^?γ with γ = 1/2 at T = 0. The value for γ agrees with the one for the transverse field Ising spin glass. The low γ decay of 〈Q^aa〉, ～ T is obtained exactly in the whole quantum disordered phase including the critical value.     

非晶态二元合金模型偏干涉函数的计算及应用

本文从计算非晶态材料散射强度的Debye方程,推导出非晶态二元合金模型的Faber-Ziman偏干涉函数计算公式。利用这些公式,计算了Fe₈₃B₁₇和Ni₆₄B₃₆金属玻璃模型的S_FeB(Q)和S_NiB(Q),并和实验结果及模型计算的偏散射强度I_FeB(Q)和I_NiB(Q)作了比较。文中还计算了Hg₂Na液态合金模型的偏干涉函数,并把它们外推到零衍射角时的数值。最后讨论了具有化学短程序合金的全干涉函数在零衍射角附近的行为。 关键词：     

Study of nucleon spin-dependent properties in the resonance region

In this paper, the spin-dependent structure functions of nucleon g ₁, and photoabsorption cross sections σ_1/2, σ_3/2 and σ_T in the resonance region are estimated based on the constituent quark model and the properties of the five phenomenological Breit-Wigner resonances P ₃₃(1232), S ₁₁(1535), D ₁₃(1520), P ₁₁(1440), and F ₁₅(1680). Our results are compared to the recent E143 data of the polarized structure functions g ₁(W ², Q ²) at points Q ²=0.5 GeV² and Q ²=1.2 GeV² and the data of the total inclusive photoabsorption cross sections. Received: 7 October 1997     

Nonclassical and non-Gaussian properties of states generated by the superposed photon added-and-subtracted operation on squeezed vacuum

A new kind of non-Gaussian quantum state is constructed by operating the superposed operator (SO) (cos θaa^† + sin θa^†a) on a squeezed vacuum state (SVS) S(r)|0〉. It is found that the SOSVS is just a superposition state between S(r)|0〉 and S(r)|2〉 with only even numbers of photons. The nonclassicality is investigated by exploring the negativity of Wigner function (WF) and the sub-Poissonian distribution of Mandel's Q-parameter. The non-Guassianity is exhibited via the fidelity between the SOSVS and the SVS and the marginal distribution of its Wigner function. It is found that such SO on the SVS can enhance the nonclassicality and change the non-Gaussianity of the SOSVS. This provides the possibility of generating quantum states with specific nonclassical and non-Gaussian properties.     

Inelastic x-ray scattering measurements of dynamical cross-over in liquid As2Se3 at high temperature and high pressure

Liquid As₂Se₃ undergoes the semiconductor-metal transition with increasing temperature when pressure is applied to avoid evaporation of the liquid. To investigate the atomic dynamics of liquid As₂Se₃, we have carried out inelastic x-ray scattering experiments of this system at 1073 K and 6 MPa and obtained the dynamic structure factor S(Q,E), from approximately 1.6 nm⁻¹ to 11 nm⁻¹, where Q and E are momentum and energy transfer, respectively. The excitation energy in the semiconducting state at 1073 K disperses as fast as the ultrasonic sound velocity at Q < 2.5 nm⁻¹ but at Q > 2.9 nm⁻¹ it disperses approximately 1.8 times faster. We analyzed S(Q,E) at 1073 K using a simple viscoelastic model and discussed Q dependence of the propagation of the acoustic mode.     

Stochastic processes originating in deterministic microscopic dynamics

We investigate the probability distribution of the scaled trajectory of a test particle moving in an equilibrium fluid according to the laws of classical mechanics, i.e., ifQ(t) is the displacement of the test particle we letQ _A(t) =Q(At)/√A and consider the distribution of the trajectory Q_A(t) in the limit A→∞. The randomness of the motion is due entirely to the randomness of the initial state of the fluid, test particle, or both, and the process is generally non-Markovian. Nevertheless, it can be proven in some cases and we expect it to be true in many more that Q_A (t) looks like Brownian motion in the limit A→∞. Some results for simple model systems are presented.     

Dynamics in dense suspensions of charge-stabilized colloidal particles

The dynamic behavior of charge-stabilized colloidal particles in suspension was studied by photon correlation spectroscopy with coherent X-rays (XPCS). The short-time diffusion coefficient, D(Q) , was measured for volume concentrations φ ⩽ 0.18 and compared to the free particle diffusion constant D₀ and the static structure factor S(Q) . The data show that indirect, hydrodynamic interactions are relevant for the system and hydrodynamic functions were derived. The results are in striking contrast to the predictions of the PA (pairwise-additive approximation) model, but show features typical for a hard-sphere system. The observed mobility is however considerably smaller than the one of a respective hard-sphere system. The hydrodynamic functions can be modelled quantitatively if one allows for an increased effective viscosity relative to the hard-sphere case.     

Renormalization of the Higgs model: Minimizers,propagators and the stability of mean field theory

We study the effective actionsS ^(k) obtained byk iterations of a renormalization transformation of the U(1) Higgs model ind=2 or 3 spacetime dimensions. We identify a quadratic approximationS _Q ^(k) toS ^(k) which we call mean field theory, and which will serve as the starting point for a convergent expansion of the Green's functions, uniformly in the lattice spacing. Here we show how the approximationsS _Q ^(k) arise and how to handle gauge fixing, necessary for the analysis of the continuum limit. We also establish stability bounds onS _Q ^(k) , uniformly ink. This is an essential step toward proving the existence of a gap in the mass spectrum and exponential decay of gauge invariant correlations.Dedicated to the memory of Kurt SymanzikSupported in part by the National Science Foundation under Grant PHY 82-03669     

Contribution of the correlations of the director fluctuations to the neutron diffraction in the nematic phase

The intermolecular part of the nematic phase coherent neutron structure factor,S_inter(Q), including the correlations of the preferred molecular orientations, is calculated.     

The N-mode squeezed state with enhanced squeezing

It is known that exp [iλ (Q1P1i/2)] is a unitary single-mode squeezing operator,where Q1,P1 are the coordinate and momentum operators,respectively.In this paper we employ Dirac’s coordinate representation to prove that the exponential operator S n ≡ exp [iλ sum((QiPi+1+Qi+1Pi))) from i=1 to n ],(Qn+1=Q1,Pn+1=P1),is an n-mode squeezing operator which enhances the standard squeezing.By virtue of the technique of integration within an ordered product of operators we derive S n ’s normally ordered expansion and obtain new n-mode squeezed vacuum states,its Wigner function is calculated by using the Weyl ordering invariance under similar transformations.     

Entropy function approach to charged BTZ black hole

We find solution to the metric function f(r) = 0 of charged BTZ black hole making use of the Lambert function. The condition of extremal charged BTZ black hole is determined by a non-linear relation of M _e (Q) = Q ²(1 − ln Q ²). Then, we study the entropy of extremal charged BTZ black hole using the entropy function approach. It is shown that this formalism works with a proper normalization of charge Q for charged BTZ black hole because AdS₂ × S¹ represents near-horizon geometry of the extremal charged BTZ black hole. Finally, we introduce the Wald’s Noether formalism to reproduce the entropy of the extremal charged BTZ black hole without normalization when using the dilaton gravity approach.     

On definitions of validity applied to quantum theories

In this work, quantum theories are considered which consist in essence of a map from state preparation proceduresw to states and a map from decision proceduresQ to probability operator measures. Two definitions of validity, similar to that given elsewhere, are given and compared for these theories. One definition is given in terms of one carrying out of somew followed by someQ, denoted by(Q, w). The other is given in terms of infinite repetitions(Q, w) ofw followed byQ. Both definitions are discussed in terms of the comparison of limit empirical means with theoretical expectation values. Particular attention is given to the use of outcome sequences of(Q, w) and of(Q, w) to determine properties of the probability measures the physical theory assigns to each(Q, w) in its domain.Based on work performed under the auspices of the U.S. Atomic Energy Commission.     

Temperature Effects on the Performance of On-Chip Spiral Inductors Used in RF(MM)ICs

Based on the measured S-parameters and proposed circuit model for on-chip spiral inductors, the overall effects of temperature rise on the inductor performance are examined in this paper. For circular spiral inductors on silicon substrates, it is shown that when the temperature increases from 25°C to 85°C, the peak values of Q-factor (Q _max) of these inductors, corresponding to the turn number N = 3 to 7, decrease about 8.8% to 19%, respectively. The metal trace and silicon substrate resistances both increase linearly with temperature, while the capacitance of silicon substrate has a negative temperature coefficient. For a square spiral inductor on GaAs substrate, its Q _max decreases about 37.2% as temperature increases from 25°C to 185°C. The corresponding frequency f _max tends to shift from 9.44GHz to 7.73GHz, and it is reduced about 18.1%.     

Thermoelectric power of the vitreous electrolyte (AgI)0.79(Ag2O.B2O3)0.21

We have determined the thermoelectric power ? of the high ionic conductivity glass (AgI)_0.79(Ag₂O.B₂O₃)_0.21; ? is negative throughout the investigated T range, 320–500 K. The heat of transport of the mobile Ag⁺, Q_Ag, taken as the slope of the straight line fitting ? versus 1/T, is quite lower than the activation energy obtained from conductivity data, viz. Q_Ag = 2.81 kcal/mole^-1 < E_act = 4.34 kcalmole^-1. To circumvent this discrepancy, the analysis of the experimental data is carried out as follows: (i) it is supposed that Q_Ag = E_act in agreement with the free ion theory for solid electrolytes; (ii) the vibrational part of the silver ion entropy, S(Ag⁺, vib), is assumed to be equal to the entropy of silver, S(Ag); (iii) on the ground of a structural model for this kind of glasses, the ideal configurational entropy of the mobile Ag⁺, S(Ag⁺, conf)_id, is evaluated through a statistical approach. The ideal ionic entropy is defined as S(Ag⁺)_id = {S(Ag⁺, vib) + S(Ag⁺, conf)_id}; (iv) the difference {S(Ag⁺)_exp - S(Ag⁺)_id} is viewed as an excess entropy and is described according to the classical model of the regular solutions.     

Radiation scattering data on liquid metals

The scattering of radiation by liquid metals provides data on both the microscopic and the macroscopic properties of the metal. The macroscopic properties are obtained as a limit in which the momentum transferred by the radiation to the liquid is vanishingly small, while the microscopic structure and dynamical behaviour are obtained from data at higher momenta.

An outline of the theory of radiation scattering will be given which emphasizes the relation between neutron and x-ray results. The possibility of studying electron shell movements by measuring the ratio of x-ray to neutron intensities is discussed.

In general there are two types of experiment: those in which the intensity is measured as a function of the momentum transfer only (S(Q)), and those in which the intensity is measured as a function of both energy and momentum transfer (S(Q, θ)). The former experiments are used to obtain information on atomic positions while the latter experiments (coupled with the former) are used to derive dynamical information. Both kinds of experiment will be discussed and some methods of interpreting (S(Q)) and S(Q, θ)) will be described.

The cooperative modes of motion in the system, particularly for wavelengths of the order of the spacing between atoms, may be observed as peaks in S(Q, θ). Several recent experiments of this kind on liquid lead will be discussed, particularly those in which the temperature variation was studied. In addition, information on the velocity correlation function for the metal atoms may be obtained. The spectral density of the velocity correlation will be considered and compared to predictions based on the cooperative mode picture.

It is concluded that while much information has been obtained from these experiments there is a more detailed and extensive work to be done with both neutrons and x-rays.