A relation between structure and pair potential for liquid metals

We emphasize the importance of considering the relationship between the structure of a liquid and the interatomic potential directly from the point of view of wave vector space (k space). Although the Ornstein-Zernike equation was not originally derived from this point of view, this equation when transformed into the k-space representation has direct physical content, when coupled with a normal mode representation according to the approaches of Pines and Bohm (1952), and Percus and Yevick (1958). These normal modes are defined isothermally, and the relation to the dynamical modes of the liquid is discussed. The use of a simple k-space relationship between the transform of the Ornstein-Zernike direct correlation function and the transform, V_k , of the interatomic potential is explored. This leads to a correspondingly simple relationship between the structure factor and the interatomic potential. It is equivalent to a generalized Debye-Hückel equation and is expected to be valid only under special circumstances; namely, where the potential is long range in a particular sense and the small k behaviour of V_k is dependent mainly upon this long-range behaviour and relatively insensitive to details of the potential at short distances. It is noted that these conditions appear to be met reasonably well for the liquid alkali metals. The comparison of theory and experiment is somewhat uncertain because of incomplete experimental data on the structure factor as well as unresolved theoretical issues.     

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.     

Constancy of loudness of pipe organ sounds at different locations in an auditorium

Pipe organ sounds, as judged by ear, tend to remain constant across different locations in an auditorium, yet the SPL of line spectra may vary by a maximum of 26 dB (mean 8.98 dB, s.d. 2.5), and the overall level may vary, typically, 10 to 12 dB from location to location. However, organs are designed, listened to, and regulated using the psychophysical units of loudness and timbre, and it is possible that the heard sound constancy exists at the psychophysical level. The present work recorded the sound of the C's and G's of pipe organ stops at three different locations in a church. The sound pressure levels were transformed to loudness. Similarity of loudness across the locations was measured two ways. First, the bass to treble distribution of loudness across the compass was measured using cross-correlation functions across pairs of locations. Second, the degree of similarity of loudness at the different locations was quantified by calculating ratios of loudness between the different locations. By these measures, the bass to treble loudness distribution and absolute loudness of the reeds were found to be nearly identical at the three locations. Two psychophysical processes were shown to be responsible for the loudness constancy. The first depended upon the power summation of harmonics within each third octave band above band 9 which contain two or more harmonics. The power summation of these harmonics greatly reduced the effect of SPL variability of the line spectra contained within these higher numbered bands. The second depended upon interharmonic loudness summation and upward masking of the first six harmonics. Greater loudness variability at the different locations was found after transforming the SPL measurements of two 8-ft diapasons to loudness compared with the reeds. The larger loudness variability was due to the smaller number of harmonics above the third of the diapasons compared with the reeds. The psychoacoustic measures indicate what a listener will hear as he/she moves among the locations.     

Transfer of hyperpolarization from long T1 storage nuclei to short T1 neighbors using FLOPSY-8

Nuclei with long T1s are optimal targets for dynamic nuclear polarization (DNP). Therefore, most of the agents used in metabolic imaging and spectroscopy studies are based on carboxylic acid moieties that lack protons, a strong source of dipolar relaxation. Metabolic flux information encoded into spectra of small molecule metabolites in the form of the 13C isotopomer data cannot be accessed using standard 13C hyperpolarization methods because protonated carbons relax too quickly through T1 dipolar relaxation. It is shown here that the longitudinal mixing sequence FLOPSY-8 can be used to transfer polarization from a long T1 storage nucleus to adjacent protonated carbons so that they may be detected with high sensitivity. We demonstrate that FLOPSY-8 allows a direct readout of isotopomer populations in butyrate and glutamate in vitro.     

Search for the radiative decays B-->rhogamma and B0-->omegagamma

A search of the exclusive radiative decays B-->rho(770)gamma and B0-->omega(782)gamma is performed on a sample of about 84x10(6) BBmacr; events collected by the BABAR detector at the SLAC PEP-II asymmetric-energy e+e- storage ring. No significant signal is seen in any of the channels. We set upper limits on the branching fractions B of B(B0-->rho(0)gamma)<1.2 x 10(-6), B(B+-->rho+gamma)<2.1 x 10(-6), and B(B0-->omegagamma)<1.0 x 10(-6) at 90% confidence level (C.L.). Using the assumption that Gamma(B-->rhogamma)=Gamma(B+-->rho(+)gamma)=2 x Gamma(B0-->rho(0)gamma), we find the combined limit B(B-->rhogamma)<1.9 x 10(-6), corresponding to B(B-->rhogamma)/B(B-->K*gamma)<0.047 at 90% C.L.     

Quantum magnetism in the paratacamite family: towards an ideal kagomé lattice

We report muon spin rotation measurements on the S=1/2 (Cu2+) paratacamite ZnxCu4-x(OH)6Cl2 family. Despite a Weiss temperature of approximately -300 K, the x=1 compound is found to have no transition to a magnetic frozen state down to 50 mK as theoretically expected for the kagomé Heisenberg antiferromagnet. We find that the limit between a dynamical and a partly frozen ground state occurs around x=0.5. For x=1, we discuss the relevance to a singlet picture.     

Observation of an excited charm baryon Omega c* decaying to Omega c0gamma

We report the first observation of an excited singly charmed baryon Omega c* (css) in the radiative decay Omega c0gamma, where the Omega c0 baryon is reconstructed in the decays to the final states Omega(-)pi+, Omega(-)pi+pi0, Omega(-)pi+pi(-)pi+, and Xi(-)K(-)pi+pi+. This analysis is performed using a data set of 230.7 fb(-1) collected by the BABAR detector at the PEP-II asymmetric-energy B factory at the Stanford Linear Accelerator Center. The mass difference between the Omega c* and the Omega c0 baryons is measured to be 70.8+/-1.0(stat)+/-1.1(syst) MeV/c2. We also measure the ratio of inclusive production cross sections of Omega c* and Omega c0 in e+e(-) annihilation.     

Ferritin,the path of iron into the core,as seen by Mössbauer spectroscopy

Hyperfine Interactions - Particle-size fractions (? = mean diameter, 5–2 μm, 2–1 μm, and &lt;1 μm) from the Ap horizon of an Entic Haplustoll from Argentina...     

Search for D0-D(-)0 mixing and a measurement of the doubly Cabibbo-suppressed decay rate in D0-->Kpi decays

We present results of a search for D0-D(-)0 mixing and a measurement of R(D), the ratio of doubly Cabibbo-suppressed decays to Cabibbo-favored decays, using D0-->K+pi- decays from 57.1 fb(-1) of data collected near sqrt[s]=10.6 GeV with the BABAR detector at the PEP-II collider. At the 95% confidence level, allowing for CP violation, we find the mixing parameters x('2)<0.0022 and -0.056相似文献   

Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions

This paper (Part I) describes the theoretical and computational bases of some non-empirical calculations on small organic molecules to be reported in later papers (Parts II et seq). Approximate solutions for the usual fixed nucleus electronic Hamiltonian, in the term of wave functions composed of Slater determinants, are discussed, with particular emphasis on their computational utility. Possible choices of basis functions, from which to form the determinants are examined, and the advantages of Gaussian type functions (GTF) centered on the component atoms are pointed out. Some of the properties of molecules which can be calculated using such approximate wave functions are outlined. Finally an attempt is made to discuss the current limitations of non-empirical calculations of the type described here, and some guesses are made about their future. Brief outlines as a set of appendices are given of the mathematical formalism and computational details of the calculations.