Search results for "Quadrupole"
showing 10 items of 460 documents
Simulation of Models for Isotropic and Anisotropic Orientational Glasses
1992
“Orientational glass” behavior is found when molecular crystals are randomly diluted, and quadrupole moments get frozen by random alignment of the molecules, similar to “spin glass” behavior of randomly diluted magnets. Monte Carlo simulation of lattice models where quadrupole moments interact with nearest neighbor Gaussian coupling is a unique tool to study this behavior. The time-dependent glass order parameter exhibits anomalously slow relaxation, compatible with the Kohlrausch-Williams-Watts (KWW) stretched exponential function. Both isotropic and anisotropic models exhibit in d=2 and d=3 spatial dimensions glass transitions at zero temperature only. While the glass correlation length a…
Anomalous thermoelastic behavior of (KI)1-x(NH4I)x
1990
Abstract An anomalous softening of the shear mode c 44 is observed in (KI) 1- x (NH 4 I) x with Brillouin scattering (10 K ⩽ T ⩽ 300 K ). It is caused by the weak quadrupolar moment of the NH 4 + ion, induced by the C 3 v symmetry of the potential. A parallel decrease of the lifetime of this transverse phonon at lower temperatures is observed. Static random strain fields due to admixing KI with NH 4 I are small. The results have been treated in terms of a mean field theory. The c 11 elastic constant does not show any anomalous behavior. Also are given the elastic constants c 11 and c 44 for x =0.14, 0.43 and 1 and 1 at T = 300 K and 10 K .
Control of pesticide residues by liquid chromatography-mass spectrometry to ensure food safety.
2006
Liquid chromatography-mass spectrometry (LC-MS) has become an invaluable technique for the control of pesticide residues to ensure food safety. After an introduction about the regulations that highlights its importance to meet the official requirements on analytical performance, the different mass spectrometers used in this field of research, as well as the LC-MS interfaces and the difficulties associated with quantitative LC-MS determination, are discussed. The ability to use practical data for quantifying pesticides together with the option of obtaining structural information to identify target and non-target parent compounds and metabolites are discussed. Special attention is paid to the…
COMMUNICATION. OBSERVATIONS ON THE 121-Sb MÖSSBAUER PARAMETERS OF ANTIMONY (III) COMPOUNDS FEATURING A PYRAMIDAL SbS3SKELETAL UNIT
1991
Abstract A linear correlation between the chemical isomer shift and the quadrupole coupling constant for a number of antimony tris-thiolates has been evidenced. This behaviour can be rationalized on considering a modulation of the s/p character of the lone pair of electrons from the influence of secondary bonds.
Mössbauer spectroscopic studies of clusters Mn2(CO)8[μ-Sn(hal)Mn(CO)5]2 (hal = Cl, Br) and related Mn and Re compounds
1977
Abstract In order to be acquainted with the nature of bonds at Sn involved in the title compounds, as well as to get information on the configuration of the strictly related derivatives I2Sn2Mn4(CO)18 and Cl2Sn2Re4(CO)18, the Mossbauer spectroscopic investigation reported in this paper has been carried out. The experimental parameters (isomer shifts, δ; nuclear quadrupole splittings, ΔE; for the bromide derivative only, the asymmetry parameter η and the sign of the nuclear quadrupole coupling constant e2qQ) have been discussed in connection with data concerning compounds with tin-transition metal bonds, mainly hal2Sn[Mn(CO)5]2 (hal = Cl, Br) and ClSn[Mn(CO)5]3. Rationalizations of ΔE and η …
O Triclusters Revisited: Classical MD and Quantum Cluster Results for Glasses of Composition (Al2O3)2(SiO2).
2005
The (17)O NMR spectrum of CaAl(2)Si(2)O(8) glass shows two types of O sites that are not present in the crystalline material. One of these, with (17)O NMR parameters C(Q) = 2.3 MHz and delta = +20 ppm, has been assigned to a "tricluster" O, a local geometry in which the O is coordinated to three tetrahedrally coordinated atoms, either Al or Si. For crystalline CaAl(4)O(7), a tricluster site (with three Al linkages to O, i.e., OAl(3)) has been characterized experimentally, with a C(Q) of 2.5 MHz and a delta of about +40 ppm. Thus, a C(Q) value of 2.5 MHz or less seems to be a characteristic of such sites, although they may show a range of delta values. However, several different quantum chem…
O Triclusters Revisited: Classical MD and Quantum Cluster Results for Glasses of Composition (Al2O3)2(SiO2)
2006
The (17)O NMR spectrum of CaAl(2)Si(2)O(8) glass shows two types of O sites that are not present in the crystalline material. One of these, with (17)O NMR parameters C(Q) = 2.3 MHz and delta = +20 ppm, has been assigned to a "tricluster" O, a local geometry in which the O is coordinated to three tetrahedrally coordinated atoms, either Al or Si. For crystalline CaAl(4)O(7), a tricluster site (with three Al linkages to O, i.e., OAl(3)) has been characterized experimentally, with a C(Q) of 2.5 MHz and a delta of about +40 ppm. Thus, a C(Q) value of 2.5 MHz or less seems to be a characteristic of such sites, although they may show a range of delta values. However, several different quantum chem…
The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants.
2012
We report nonrelativistic and scalar-relativistic coupled-cluster calculations of the copper quadrupole-coupling constants for eleven small copper-containing compounds. It is shown to be necessary to treat both electron-correlation and scalar-relativistic effects on the same footing even for a qualitatively correct description, because both effects are significant and are strongly coupled in the case of Cu electric-field gradients. We show that the three scalar-relativistic schemes employed in the present study--the leading order of direct perturbation theory, the spin-free exact two-component theory in its one-electron variant, and the spin-free Dirac-Coulomb approach--provide accurate tre…
Limits on anomalous trilinear gauge boson couplings from WW, WZ and Wγ production in pp¯ collisions at s=1.96 TeV
2012
We present searches for the anomalous γWW and ZWW trilinear gauge boson couplings from WW and WZ production using lepton plus dijet final states and a combination with results from Wγ, WW, and WZ production with leptonic final states. The analyzed data correspond to up to 8.6fb -1 of integrated luminosity collected by the D0 detector in pp- collisions at s=1.96TeV. We set the most stringent limits at a hadron collider to date assuming two different relations between the anomalous coupling parameters δκ γ, λ, and δg1Z for a cutoff energy scale Λ=2TeV. The combined 68% C.L. limits are -0.057lδκ γl0.154, -0.015lλl0.028, and -0.008lδg1Zl0.054 for the LEP parameterization, and -0.007lδκl0.081 an…
Interpretation of Mössbauer Parameters of Iron Compounds
1978
The task of this section is to show that for the interpretation of Mossbauer parameters — in the present case of electron densities, field gradients and magnetic hyperfine fields — bonding effects can play an important role, and free-ion or crystal field approaches may be a poor approximation.