Search results for "relativistic"
showing 10 items of 308 documents
Electronic structure and properties of MAu and MOH, where M = Tl and Nh: New data
2018
Abstract Properties of the MAu and MOH (M = Tl and element 113, Nh) molecules were calculated using the 2c-DFT method. The obtained data are needed for evaluation of reactivity of Nh studied by gas-phase chromatography experiments. Results show that Nh should be less reactive (or more volatile) than Tl, both with respect to gold and the hydroxyl group. The reason for that are strong relativistic effects on the valence 7s and 7p electron shells. In difference to the atoms, NhOH may be less volatile than TlOH due to its larger both dipole moment and anisotropic polarizability.
Reactivity of the Superheavy Element 115, Mc, and Its Lighter Homologue, Bi, with Respect to Gold and Hydroxylated Quartz Surfaces from Periodic Rela…
2021
Adsorption energies (Eads) of the superheavy element (SHE) Mc, its lighter homologue (Bi), as well as of another superheavy element Nh and some lighter homologues of SHEs on gold and hydroxylated quartz surfaces are predicted via periodic relativistic density functional theory calculations. The aim of this study is to support "one-atom-at-a-time" gas-phase chromatography experiments that are examining the reactivity and volatility of Mc. The obtained Eads values of the Bi and Mc atoms on the Au(111) surface are >200 kJ/mol. On the hydroxylated quartz surface, Mc should adsorb with a minimal energy of 58 kJ/mol. On both types of surfaces, Eads(Mc) should be ∼100 kJ/mol smaller than Eads(Bi) …
Effective field theory search for high-energy nuclear recoils using the XENON100 dark matter detector
2017
International audience; We report on weakly interacting massive particles (WIMPs) search results in the XENON100 detector using a nonrelativistic effective field theory approach. The data from science run II (34 kg×224.6 live days) were reanalyzed, with an increased recoil energy interval compared to previous analyses, ranging from (6.6–240) keVnr. The data are found to be compatible with the background-only hypothesis. We present 90% confidence level exclusion limits on the coupling constants of WIMP-nucleon effective operators using a binned profile likelihood method. We also consider the case of inelastic WIMP scattering, where incident WIMPs may up-scatter to a higher mass state, and …
Short range correlations in the weak decay of Lambda hypernuclei.
1995
The differences found in the relativistic and nonrelativistic methods used in the literature to account for short range nuclear correlations in the decay of \ensuremath{\Lambda} hypernuclei are analyzed. By means of a schematic microscopic model for the origin of correlations, the appropriate method to include them in nuclear processes is derived and is found to be the same one used in the nonrelativistic approach. The differences do not stem from relativistic effects but from the improper implementation of the correlations in the relativistic approach, which leads to several pathologies as shown in the paper. General formulas are given to evaluate the nonmesonic decay width of finite hyper…
Nonlinear evolution of cosmological inhomogeneities
2008
The nonlinear evolution of a cosmologically significant fluid is studied up to shell crossing. The magnetic part of the Weyl tensor, the pressure and the vorticity vanish. A suitable spatial grid is chosen. The relativistic Ellis equations are particularized on the world lines defined by the nodes of the grid and, then, the resulting equations are numerically solved. The integrations are performed in suitable Lagrangian inertial coordinates, in which the differential equations become ordinary. After the integration, a method to change from Lagrangian to Eulerian coordinates is applied. This approach has been outlined with the essential aim of studying the evolution of large scale cosmologic…
Encapsulation of Xenon by a Self-Assembled Fe4L6 Metallosupramolecular Cage
2015
We report (129)Xe NMR experiments showing that a Fe4L6 metallosupramolecular cage can encapsulate xenon in water with a binding constant of 16 M(-1). The observations pave the way for exploiting metallosupramolecular cages as economical means to extract rare gases as well as (129)Xe NMR-based bio-, pH, and temperature sensors. Xe in the Fe4L6 cage has an unusual chemical shift downfield from free Xe in water. The exchange rate between the encapsulated and free Xe was determined to be about 10 Hz, potentially allowing signal amplification via chemical exchange saturation transfer. Computational treatment showed that dynamical effects of Xe motion as well as relativistic effects have signific…
DFT calculation of NMR delta(Cd-113) in cadmium complexes
2016
We have tested several DFT protocols, at the non-relativistic and relativistic ZORA (scalar and spin–orbit) levels, for the calculation of the 113Cd chemical shifts, δ(113Cd), for a number of cadmium complexes accounting for both different local coordination environments on the metal center, involving N, O and S ligands, and different geometrical arrangements. Moreover, suitable models as reference compounds for δ(113Cd) evaluation have been set up in order to propose a complete computational approach to calculate δ(113Cd) for cadmium complexes. Inclusion of relativistic corrections did not lead to any sensible improvement in the quality of results and, in this context, non-relativistic met…
Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titaniu…
2017
We combine internally contracted multireference coupled cluster theory with a four-component treatment of scalar-relativistic effects based on the spin-free Dirac–Coulomb Hamiltonian. This strategy allows for a rigorous treatment of static and dynamic correlation as well as scalar-relativistic effects, which makes it viable to describe molecules containing heavy transition elements. The use of a spin-free formalism limits the impact of the four-component treatment on the computational cost to the non-rate-determining steps of the calculations. We apply the newly developed method to the lowest singlet and triplet states of the monoxides of titanium, zirconium, and hafnium and show how the in…
GW170814: A Three-Detector Observation of Gravitational Waves from a Binary Black Hole Coalescence
2017
On August 14, 2017 at 10 30:43 UTC, the Advanced Virgo detector and the two Advanced LIGO detectors coherently observed a transient gravitational-wave signal produced by the coalescence of two stellar mass black holes, with a false-alarm rate of 1 in 27 000 years. The signal was observed with a three-detector network matched-filter signal-to-noise ratio of 18. The inferred masses of the initial black holes are 30.5-3.0+5.7M and 25.3-4.2+2.8M (at the 90% credible level). The luminosity distance of the source is 540-210+130 Mpc, corresponding to a redshift of z=0.11-0.04+0.03. A network of three detectors improves the sky localization of the source, reducing the area of the 90% credible regio…
A SU(4) circle times O(3) scheme for nonstrange baryons
2007
4 pages, 3 tables.-- PACS nrs.: 12.39.Jh, 14.20.-c, 14.20.Gk.-- ISI Article Identifier: 000245667300027.-- ArXiv pre-print available at: http://arxiv.org/abs/hep-ph/0610257