Search results for "clusters"
showing 10 items of 1274 documents
ON the NATURE of HYDROSTATIC EQUILIBRIUM in GALAXY CLUSTERS
2016
In this paper we investigate the level of hydrostatic equilibrium (HE) in the intra-cluster medium of simulated galaxy clusters, extracted from state-of-the-art cosmological hydrodynamical simulations performed with the Smoothed-Particle-Hydrodynamic code GADGET-3. These simulations include several physical processes, among which stellar and AGN feedback, and have been performed with an improved version of the code that allows for a better description of hydrodynamical instabilities and gas mixing processes. Evaluating the radial balance between the gravitational and hydrodynamical forces, via the gas accelerations generated, we effectively examine the level of HE in every object of the sam…
Galaxy clusters and groups in the ALHAMBRA survey
2015
Ascaso, Begoña et al.
Universal thermodynamic properties of the intracluster medium over two decades in radius in the X-COP sample
2018
The hot plasma in galaxy clusters is expected to be heated to high temperatures through shocks and adiabatic compression. The thermodynamical properties of the gas encode information on the processes leading to the thermalization of the gas in the cluster's potential well as well as non-gravitational processes such as gas cooling, AGN feedback and kinetic energy. In this work we present the radial profiles of the thermodynamic properties of the intracluster medium (ICM) out to the virial radius for a sample of 12 galaxy clusters selected from the Planck all-sky survey. We determine the universal profiles of gas density, temperature, pressure, and entropy over more than two decades in radius…
Theoretical absorption spectrum of the Ar–CO van der Waals complex
2003
The three-dimensional intermolecular electric dipole moment surface of Ar–CO is calculated at the coupled cluster singles and doubles level of theory with the aug-cc-pVTZ basis set extended with a 3s3p2d1f1g set of midbond functions. Using the rovibrational energies and wave functions of our recent study [J. Chem. Phys. 117, 6562 (2002)], temperature-dependent spectral intensities are evaluated and compared to available experimental data. Based on the theoretical spectrum, alternative assignments of the experimentally observed lines in the fundamental band of CO around 2160 and 2166 cm−1 are suggested. Thomas.Bondo@uv.es
Frequency-dependent polarizabilities and first hyperpolarizabilities of CO and H2O from coupled cluster calculations
1999
Abstract Frequency-dependent electronic polarizabilities and first hyperpolarizabilities for CO and H 2 O have been investigated in coupled-cluster response theory calculations. Triple excitation effects have been considered by means of the CC3 model which has recently been implemented for frequency-dependent polarizabilities and first hyperpolarizabilities. The final estimates for polarizabilities and first hyperpolarizabilities are in good agreement with experimental results.
The effect of triple excitations in coupled cluster calculations of frequency-dependent polarizabilities
1998
Abstract Frequency-dependent polarizabilities have been implemented within the CC3 model. Comparison with full configuration interaction results shows that the triple excitation effects included in CC3 lead to a significantly improved treatment for the dispersion of the polarizability of CH+. For the refractivity and polarizability anisotropy of N2, better agreement with experiment is found for the CC3 results than for those obtained with the coupled cluster singles and doubles model.
Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O
1999
The recent implementation of analytic second derivatives for CCSD(T) (coupled cluster theory with single and double excitations augmented by a perturbational treatment of connected triple excitations) has been combined with a numerical finite difference procedure to calculate cubic and semidiagonal quartic force fields. Computational details of this approach are outlined. Applications are reported for HOF and F2O. The CCSD(T) results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from MP2 (Mo/ller–Plesset second-order perturbation theory).
Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes.
2014
A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported b…
Nuclear Spins of the IsomersHg191m−185mDetermined by On-Line Quantum-Beat Spectroscopy
1979
The nuclear spins of the very neutron-deficient $^{191m\ensuremath{-}185m}\mathrm{Hg}$ isomers were measured on line at the mass separator ISO LIDE at CERN using pulsed-laser excitation and observation of the time-resolved quantum beats from selected hyperfine-structure states. The spins of these isomers are with $I=\frac{13}{2}$ equal to those of the long-lived isomers $^{199m\ensuremath{-}193m}\mathrm{Hg}$ already known. The persistence of this spin value for eight isomers is explained by the model of rotation-aligned coupling.
Relativistic DFT Calculation of (119)Sn Chemical Shifts and Coupling Constants in Tin Compounds.
2006
The nuclear shielding and spin-spin coupling constants of (119)Sn in stannane, tetramethylstannane, methyltin halides Me4-nSnXn (X = Cl, Br, I; n = 1-3), tin halides, and some stannyl cations have been investigated computationally by DFT methods and Slater all-electron basis sets, including relativistic effects by means of the zeroth order regular approximation (ZORA) method up to spin-orbit coupling. Calculated (119)Sn chemical shifts generally correlate well with experimental values, except when several heavy halogen atoms, especially iodine, are bound to tin. In such cases, calculated chemical shifts are almost constant at the scalar (spin-free) ZORA level; only at the spin-orbit level i…