Search results for "relativistic [correction]"
showing 10 items of 27 documents
Halogen effect on structure and 13C NMR chemical shift of 3,6-disubstituted-N-alkyl carbazoles
2013
Structures of selected 3,6-dihalogeno-N-alkyl carbazole derivatives were calculated at the B3LYP/6-311++G(3df,2pd) level of theory, and their 13C nuclear magnetic resonance (NMR) isotropic shieldings were predicted using density functional theory (DFT). The model compounds contained 9H, N-methyl and N-ethyl derivatives. The relativistic effect of Br and I atoms on nuclear shieldings was modeled using the spin–orbit zeroth-order regular approximation (ZORA) method. Significant heavy atom shielding effects for the carbon atom directly bonded with Br and I were observed (~−10 and ~−30 ppm while the other carbon shifts were practically unaffected). The decreasing electronegativity of the haloge…
Relativistic coupled cluster calculations of the electronic structure of KrH+, XeH+ and RnH+
2012
Potential energy curves of NgH+ cations (Ng = Kr, Xe, Rn) were obtained by using four-component relativistic CCSD(T) coupled cluster calculations. Dissociation energies, equilibrium bond lengths, electronic properties, such as dipole moments and electric field gradients at the nuclei, and the related spectroscopic parameters of the electronic ground state have been determined. The results obtained for KrH+ and XeH+ are in good agreement with available experimental data, while those for RnH+ have been determined for the first time at this level of theory.
DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and trimethyltin(IV) compounds
2008
We have tested several computational protocols, at the nonrelativistic DFT level of theory, for the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) spin-spin coupling constants in di- and trimethyltin(IV) derivatives with various ligands. Quite a good agreement with experimental data has been found with several hybrid functionals and a double-zeta basis set for a set of molecules comprising tetra-, penta-, and hexa-coordinated tin(IV). Then, some of the protocols have been applied to the calculation of the 2J(119Sn, 1H) of the aquodimethyltin(IV) ion and dimethyltin(IV) complex with D-ribonic acid and to the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) of the dimethyltin(IV)-glycylglycin…
Karplus-Type Dependence of Vicinal119Sn-13C and119Sn-1H Spin-Spin Couplings in Organotin(IV) Derivatives: A DFT Study
2009
The empirical Karplus-type dependence of (3)J((119)Sn,(13)C) and (3)J((119)Sn,(1)H) couplings in organotin(IV) derivatives has been computationally validated by DFT methods both at the nonrelativistic and scalar ZORA relativistic level. A preliminary calibration of the computational protocols, by comparing experimental and calculated couplings for a Set Of Suitable rigid molecules, revealed their high predictive power: in particular, relativistic results for (3)J((119)Sn,(13)C) have a mean absolute error of just above 2 Hz, over a range of values up to about 70 Hz. The latter protocol has then been used to study in detail the influence of substituents and multiple paths connecting the coupl…
Dense matter with eXTP
2019
In this White Paper we present the potential of the Enhanced X-ray Timing and Polarimetry (eXTP) mission for determining the nature of dense matter; neutron star cores host an extreme density regime which cannot be replicated in a terrestrial laboratory. The tightest statistical constraints on the dense matter equation of state will come from pulse profile modelling of accretion-powered pulsars, burst oscillation sources, and rotation-powered pulsars. Additional constraints will derive from spin measurements, burst spectra, and properties of the accretion flows in the vicinity of the neutron star. Under development by an international Consortium led by the Institute of High Energy Physics o…
Searches for transverse momentum dependent flow vector fluctuations in Pb-Pb and p-Pb collisions at the LHC
2017
The measurement of azimuthal correlations of charged particles is presented for Pb-Pb collisions at $\sqrt{s_{\rm NN}}=$ 2.76 TeV and p-Pb collisions at $\sqrt{s_{\rm NN}}=$ 5.02 TeV with the ALICE detector at the CERN Large Hadron Collider. These correlations are measured for the second, third and fourth order flow vector in the pseudorapidity region $|��|<0.8$ as a function of centrality and transverse momentum $p_{\rm T}$ using two observables, to search for evidence of $p_{\rm T}$-dependent flow vector fluctuations. For Pb-Pb collisions at 2.76 TeV, the measurements indicate that $p_{\rm T}$-dependent fluctuations are only present for the second order flow vector. Similar results hav…
Event-by-event fluctuations in a perturbative QCD + saturation + hydrodynamics model: Determining QCD matter shear viscosity in ultrarelativistic hea…
2016
We introduce an event-by-event perturbative-QCD + saturation + hydro (“EKRT”) framework for ultrarelativistic heavy-ion collisions, where we compute the produced fluctuating QCD-matter energy densities from next-to-leading-order perturbative QCD using a saturation conjecture to control soft-particle production and describe the space-time evolution of the QCD matter with dissipative fluid dynamics, event by event. We perform a simultaneous comparison of the centrality dependence of hadronic multiplicities, transverse momentum spectra, and flow coefficients of the azimuth-angle asymmetries against the LHC and RHIC measurements. We compare also the computed event-by-event probability distribut…
Nuclear Quadrupole Moment of 119Sn
2008
Second-order scalar-relativistic Douglas-Kroll-Hess density functional calculations of the electric field gradient, including an analytic correction of the picture change error, were performed for 34 tin compounds of which molecular structures and Sn-119 Mossbauer spectroscopy parameters are experimentally known. The components of the diagonalized electric field gradient tensor, V-xx,V-yy, V-zz, were used to determine the quantity V, which is proportional to the nuclear quadrupole splitting parameter Delta E. The slope of the linear correlation plot of the experimentally determined Delta E parameter versus the corresponding calculated V data allowed us to obtain an absolute value of the nuc…
Nonresistive dissipative magnetohydrodynamics from the Boltzmann equation in the 14-moment approximation
2018
We derive the equations of motion of relativistic, non-resistive, second-order dissipative magnetohydrodynamics from the Boltzmann equation using the method of moments. We assume the fluid to be composed of a single type of point-like particles with vanishing dipole moment or spin, so that the fluid has vanishing magnetization and polarization. In a first approximation, we assume the fluid to be non-resistive, which allows to express the electric field in terms of the magnetic field. We derive equations of motion for the irreducible moments of the deviation of the single-particle distribution function from local thermodynamical equilibrium. We analyze the Navier-Stokes limit of these equati…
Status and perspectives of atomic physics research at GSI
2003
A short overview on the results of atomic physics research at the storage ring ESR is given followed by a presentation of the envisioned atomic physics program at the planned new GSI facility. The proposed new GSI facility will provide highest intensities of relativistic beams of both stable and unstable heavy nuclei - up to a Lorentz factor of 24. At those relativistic velocities, the energies of optical transitions, such as for lasers.. are boosted into the X-ray region and the high-charge state ions generate electric and magnetic fields of exceptional strength. Together with high beam intensities a range of important experiments can be anticipated, for example electronic transitions in r…