Search results for "Calculation"
showing 10 items of 594 documents
Growth and characterization of PbI2-decorated ZnO nanowires for photodetection applications
2020
Financial support provided by Scientific Research Project for Students and Young Researchers Nr. SJZ/2017/1 realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged. The authors are grateful to Liga Bikse for XRD measurements.
Evidence for a different electronic configuration as a primary effect during compression of orthorhombic perovskites: The case of NdM3+ O3 (M=Cr, Ga)
2018
(Mg,Fe)SiO3 perovskite is the most abundant mineral of the Earth's lower mantle, and compounds with the perovskite structure are perhaps the most widely employed ceramics. Hence, they attract both geophysicists and material scientists. Several investigations attempted to predict their structural evolution at high pressure, and recent advancements highlighted that perovskites having ions with the same formal valence at both polyhedral sites (i.e., 3+:3+) define different compressional patterns when transition metal ions (TMI) are involved. In this study, in situ high-pressure synchrotron XRD measurements coupled with ab initio simulations of the electronic population of NdCrO3 perovskite are…
Proton tautomerism in 2-nitramino-C-nitropyridine derivatives - Experimental and quantum chemical study
2019
Abstract The structures of 2-nitramino-3-nitropyridine and 2-nitramino-5-nitropyridine have been characterized by X-ray diffraction and Density Functional Theory (DFT) studies. In the crystals, both compounds exist as the imino forms. The DFT calculations were performed in order to explore the amino-imino tautomerism of the studied compounds in the gas phase and the influence of solvent polarity on the tautomeric equilibrium. The Harmonic Oscillator Model of Aromaticity index (HOMA) and Nucleus Independent Chemical Shift (NICS) calculated for the pyridine rings of the studied systems, demonstrated a noticeable decrease in aromaticity of the imino forms. This study showed also that the highe…
Pt(II) nitrile complexes: New insights on old complexes from a combined experimental and theoretical study
2017
Abstract The spectroscopic characterization of cis - and trans -[PtCl 2 (NCR) 2 ] (R = CH 3 , Ph, CH 2 Ph) was reported in solid state and solution phase. Moreover, the X-ray structures of cis -[PtCl 2 (NCCH 3 ) 2 ], cis - and trans -[PtCl 2 (NCPh) 2 ] were redetermined at low temperature. FT-IR and NMR showed a blue-shift and a slight shielding of the νCN and δ ( 13 C CN ) values, respectively, in a counterintuitive way with respect to the well known improved reactivity towards nucleophiles of nitriles ligands coordinated to platinum(II), when compared to their free forms. These spectroscopic behaviors were also confirmed by theoretical experiments at DFT level. Moreover, DFT approach show…
Magneto-structural and theoretical study of the weak interactions in a Mn(II) complex with a very unusual N,O-chelating coordination mode of 2-aminot…
2017
International audience; The Mn(II) complex {[Mn(atpa)(H2O)2]·H2O}n (1),with the dicarboxylate ligand 2-aminoterephthalic acid (H2atpa), has been synthesized and crystallographically, spectroscopically and magnetically characterized. Complex 1 shows a very unusual 1κ2N,O coordination mode of the aminoterephthalate dianion with the Mn(II) ion. One of the carboxylate groups shows a syn-anti-μ2-η1:η1 binding mode to form a 2D square grid. The magnetic properties of this compound can be very well reproduced with a regular S = 5/2 chain model with a very weak antiferromagnetic coupling constant of J = −0.2 cm−1 through the single syn-anti carboxylate bridges. EPR measurement also supports the exp…
Density functional calculation of stopping power of an electron gas for slow ions
1981
Abstract We describe the first calculation of the stopping power of an electron gas for slow ions using the density-functional formalism. We evaluate the nonlinear self-consistent potential around the ion and from scattering theory determine the energy loss directly. Comparison with the results of linear theory is made.
Chiral Dynamics of the two Lambda(1405) States
2004
Using a chiral unitary approach for the meson--baryon interactions, we show that two octets of J^{\pi}=1/2^- baryon states, which are degenerate in the limit of exact SU(3) symmetry, and a singlet are generated dynamically. The SU(3) breaking produces the splitting of the two octets, resulting in the case of strangeness S=-1 in two poles of the scattering matrix close to the nominal \Lambda(1405) resonance. These poles are combinations of the singlet state and the octets. We show how actual experiments see just one effective resonance shape, but with properties which change from one reaction to another.
Transition form factors of the N(*()1535) as a dynamically generated resonance
2007
We discuss how electromagnetic properties provide useful tests of the nature of resonances, and we study these properties for the N*(1535) which appears dynamically generated from the strong interaction of mesons and baryons. Within this coupled channel chiral unitary approach, we evaluate the A_1/2 and S_1/2 helicity amplitudes as a function of Q^2 for the electromagnetic N*(1535) to gamma* N transition. Within the same formalism we evaluate the cross section for the reactions gamma N to eta N. We find a fair agreement for the absolute values of the transition amplitudes, as well as for the Q^2 dependence of the amplitudes, within theoretical and experimental uncertainties discussed in the…
Evaluation of the polarization observables I-S and I-C in the reaction gamma p -> pi(0)eta p
2010
We evaluate the polarization observables I(S) and I(C) for the reaction gamma p -> pi(0)eta p, using a chiral unitary framework developed earlier. The I(S) and I(C) observables have been recently measured for the first time by the CBELSA/TAPS Collaboration. The theoretical predictions of I(S) and I(C), given for altogether 18 angle-dependent functions, are in good agreement with the measurements. Also, the asymmetry d Sigma/dcos theta evaluated here agrees with the data. We show the importance of the Delta(1700) D(33)-resonance and its S-wave decay into eta Delta(1232). The result can be considered as a further confirmation of the dynamical nature of this resonance. At the highest energies,…
Latest predictions from the EbyE NLO EKRT model
2019
We present the latest results from the NLO pQCD + saturation + viscous hydrodynamics (EbyE NLO EKRT) model. The parameters in the EKRT saturation model are fixed by the charged hadron multiplicity in the 0-5 \% 2.76 TeV Pb+Pb collisions. The $\sqrt{s}$, $A$ and centrality dependence of the initial particle production follows then from the QCD dynamics of the model. This allows us to predict the $\sqrt{s}$ and $A$ dependence of the particle production. We show that our results are in an excellent agreement with the low-$p_T$ data from 2.76 TeV and 5.02 TeV Pb+Pb collisions at the LHC as well as with the data from the 200 GeV Au+Au collisions at RHIC. In particular, we study the centrality de…